1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile

C116H141F4N41O10S2 — CID 161344668

About 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile

1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile (PubChem CID 161344668) has the molecular formula C116H141F4N41O10S2 and a molecular weight of 2409.81 g/mol. Its IUPAC name is 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile.

Molecular Properties

• Compound Name: 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
• PubChem CID: 161344668
• Molecular Formula: C116H141F4N41O10S2
• Molecular Weight: 2409.81 g/mol
• Exact Mass: 2408.12
• IUPAC Name: 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
• SMILES: CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(C#N)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5F)cccn4n3)cn2)CC1.Cc1ccc(COC2[C@@H]3CC[C@H]2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)cn1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCC2)CC1
• InChI: InChI=1S/C30H38N10O2.C29H37F3N10O2.C29H33N11O3S.C28H33FN10O3S/c1-21-5-6-22(14-31-21)20-42-28-23-7-8-24(28)17-38(16-23)26-4-3-9-40-29(26)34-30(35-40)33-25-15-32-39(18-25)19-27(41)37-12-10-36(2)11-13-37;30-29(31,32)9-8-25(43)42-22-6-7-23(42)18-39(17-22)24-5-2-10-41-27(24)35-28(36-41)34-20-15-33-40(16-20)19-26(44)38-13-11-37(12-14-38)21-3-1-4-21;1-35-11-13-36(14-12-35)27(41)20-38-17-22(16-31-38)32-29-33-28-26(3-2-10-39(28)34-29)37-18-23-6-7-24(19-37)40(23)44(42,43)25-8-4-21(15-30)5-9-25;1-34-11-13-35(14-12-34)26(40)19-37-16-20(15-30-37)31-28-32-27-24(6-4-10-38(27)33-28)36-17-21-8-9-22(18-36)39(21)43(41,42)25-7-3-2-5-23(25)29/h3-6,9,14-15,18,23-24,28H,7-8,10-13,16-17,19-20H2,1-2H3,(H,33,35);2,5,10,15-16,21-23H,1,3-4,6-9,11-14,17-19H2,(H,34,36);2-5,8-10,16-17,23-24H,6-7,11-14,18-20H2,1H3,(H,32,34);2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,31,33)/t23-,24+,28?
• InChIKey: VNDCZTUGZJQGCW-IRLRPOPESA-N
• XLogP: 8.45
• TPSA: 488.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 30
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2409.81
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?

The IUPAC name of 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile (CID 161344668) is 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile.

What is the SMILES notation for 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?

The canonical SMILES for 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(C#N)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5F)cccn4n3)cn2)CC1.Cc1ccc(COC2[C@@H]3CC[C@H]2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)cn1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCC2)CC1.

What is the InChIKey of 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?

The InChIKey is VNDCZTUGZJQGCW-IRLRPOPESA-N. The full InChI is InChI=1S/C30H38N10O2.C29H37F3N10O2.C29H33N11O3S.C28H33FN10O3S/c1-21-5-6-22(14-31-21)20-42-28-23-7-8-24(28)17-38(16-23)26-4-3-9-40-29(26)34-30(35-40)33-25-15-32-39(18-25)19-27(41)37-12-10-36(2)11-13-37;30-29(31,32)9-8-25(43)42-22-6-7-23(42)18-39(17-22)24-5-2-10-41-27(24)35-28(36-41)34-20-15-33-40(16-20)19-26(44)38-13-11-37(12-14-38)21-3-1-4-21;1-35-11-13-36(14-12-35)27(41)20-38-17-22(16-31-38)32-29-33-28-26(3-2-10-39(28)34-29)37-18-23-6-7-24(19-37)40(23)44(42,43)25-8-4-21(15-30)5-9-25;1-34-11-13-35(14-12-34)26(40)19-37-16-20(15-30-37)31-28-32-27-24(6-4-10-38(27)33-28)36-17-21-8-9-22(18-36)39(21)43(41,42)25-7-3-2-5-23(25)29/h3-6,9,14-15,18,23-24,28H,7-8,10-13,16-17,19-20H2,1-2H3,(H,33,35);2,5,10,15-16,21-23H,1,3-4,6-9,11-14,17-19H2,(H,34,36);2-5,8-10,16-17,23-24H,6-7,11-14,18-20H2,1H3,(H,32,34);2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,31,33)/t23-,24+,28?;;;.

What are the key properties of 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?

1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile has a molecular weight of 2409.81 g/mol, XLogP of 8.45, 30 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 161344668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).