3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol

C109H124N34O5 — CID 158824544

IUPAC3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol
SMILESCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CC(C)CC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.O=c1[nH]c2ccccc2n1C1CCN(c2cccc(-n3cnc(Nc4ccccc4)n3)c2)CC1.OC[C@H]1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)C1
InChIInChI=1S/C26H25N7O.C23H29N7O.C21H25N7O.C20H23N7O.C19H22N6O/c34-26-29-23-11-4-5-12-24(23)33(26)20-13-15-31(16-14-20)21-9-6-10-22(17-21)32-18-27-25(30-32)28-19-7-2-1-3-8-19;1-18(2)15-22(31)29-12-6-11-28(13-14-29)21-16-20(9-10-24-21)30-17-25-23(27-30)26-19-7-4-3-5-8-19;1-2-20(29)27-12-6-11-26(13-14-27)19-15-18(9-10-22-19)28-16-23-21(25-28)24-17-7-4-3-5-8-17;1-16(28)25-10-5-11-26(13-12-25)19-14-18(8-9-21-19)27-15-22-20(24-27)23-17-6-3-2-4-7-17;26-13-15-5-4-10-24(12-15)18-11-17(8-9-20-18)25-14-21-19(23-25)22-16-6-2-1-3-7-16/h1-12,17-18,20H,13-16H2,(H,28,30)(H,29,34);3-5,7-10,16-18H,6,11-15H2,1-2H3,(H,26,27);3-5,7-10,15-16H,2,6,11-14H2,1H3,(H,24,25);2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,24);1-3,6-9,11,14-15,26H,4-5,10,12-13H2,(H,22,23)/t;;;;15-/m....0/s1
InChIKeyIWHHYABVWLRBPH-ATCWZHPCSA-N
MW1990.42 g/mol
LogP15.92
Rot. Bonds25

About 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol

3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol (PubChem CID 158824544) has the molecular formula C109H124N34O5 and a molecular weight of 1990.42 g/mol. Its IUPAC name is 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol
PubChem CID158824544
Molecular FormulaC109H124N34O5
Molecular Weight1990.42 g/mol
Exact Mass1989.05
IUPAC Name3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol
SMILESCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CC(C)CC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.O=c1[nH]c2ccccc2n1C1CCN(c2cccc(-n3cnc(Nc4ccccc4)n3)c2)CC1.OC[C@H]1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)C1
InChIInChI=1S/C26H25N7O.C23H29N7O.C21H25N7O.C20H23N7O.C19H22N6O/c34-26-29-23-11-4-5-12-24(23)33(26)20-13-15-31(16-14-20)21-9-6-10-22(17-21)32-18-27-25(30-32)28-19-7-2-1-3-8-19;1-18(2)15-22(31)29-12-6-11-28(13-14-29)21-16-20(9-10-24-21)30-17-25-23(27-30)26-19-7-4-3-5-8-19;1-2-20(29)27-12-6-11-26(13-14-27)19-15-18(9-10-22-19)28-16-23-21(25-28)24-17-7-4-3-5-8-17;1-16(28)25-10-5-11-26(13-12-25)19-14-18(8-9-21-19)27-15-22-20(24-27)23-17-6-3-2-4-7-17;26-13-15-5-4-10-24(12-15)18-11-17(8-9-20-18)25-14-21-19(23-25)22-16-6-2-1-3-7-16/h1-12,17-18,20H,13-16H2,(H,28,30)(H,29,34);3-5,7-10,16-18H,6,11-15H2,1-2H3,(H,26,27);3-5,7-10,15-16H,2,6,11-14H2,1H3,(H,24,25);2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,24);1-3,6-9,11,14-15,26H,4-5,10,12-13H2,(H,22,23)/t;;;;15-/m....0/s1
InChIKeyIWHHYABVWLRBPH-ATCWZHPCSA-N
XLogP15.92
TPSA400.41 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001990.42
LogP ≤ 515.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Analyze 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol?
The IUPAC name of 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol (CID 158824544) is 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol.
What is the SMILES notation for 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol?
The canonical SMILES for 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol is CC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CC(C)CC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.O=c1[nH]c2ccccc2n1C1CCN(c2cccc(-n3cnc(Nc4ccccc4)n3)c2)CC1.OC[C@H]1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)C1.
What is the InChIKey of 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol?
The InChIKey is IWHHYABVWLRBPH-ATCWZHPCSA-N. The full InChI is InChI=1S/C26H25N7O.C23H29N7O.C21H25N7O.C20H23N7O.C19H22N6O/c34-26-29-23-11-4-5-12-24(23)33(26)20-13-15-31(16-14-20)21-9-6-10-22(17-21)32-18-27-25(30-32)28-19-7-2-1-3-8-19;1-18(2)15-22(31)29-12-6-11-28(13-14-29)21-16-20(9-10-24-21)30-17-25-23(27-30)26-19-7-4-3-5-8-19;1-2-20(29)27-12-6-11-26(13-14-27)19-15-18(9-10-22-19)28-16-23-21(25-28)24-17-7-4-3-5-8-17;1-16(28)25-10-5-11-26(13-12-25)19-14-18(8-9-21-19)27-15-22-20(24-27)23-17-6-3-2-4-7-17;26-13-15-5-4-10-24(12-15)18-11-17(8-9-20-18)25-14-21-19(23-25)22-16-6-2-1-3-7-16/h1-12,17-18,20H,13-16H2,(H,28,30)(H,29,34);3-5,7-10,16-18H,6,11-15H2,1-2H3,(H,26,27);3-5,7-10,15-16H,2,6,11-14H2,1H3,(H,24,25);2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,24);1-3,6-9,11,14-15,26H,4-5,10,12-13H2,(H,22,23)/t;;;;15-/m....0/s1.
What are the key properties of 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol?
3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol has a molecular weight of 1990.42 g/mol, XLogP of 15.92, 25 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-anilino-1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1H-benzimidazol-2-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol is sourced from PubChem (CID 158824544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).