4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate

C104H100ClN27O2S — CID 159162070

IUPAC4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate
SMILESCCc1cnc(N(CCc2ccc(C)cc2)Cc2nncn2Cc2ccc(C#N)cc2)nc1.COC(=O)c1cc(C)nc(N(CCc2ccc(C)cc2)Cc2nncn2Cc2ccc(C#N)cc2)n1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2nc3ccccc3s2)cc1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2nccc(Cl)n2)cc1
InChIInChI=1S/C27H27N7O2.C27H24N6S.C26H27N7.C24H22ClN7/c1-19-4-6-21(7-5-19)12-13-33(27-30-20(2)14-24(31-27)26(35)36-3)17-25-32-29-18-34(25)16-23-10-8-22(15-28)9-11-23;1-20-6-8-21(9-7-20)14-15-32(27-30-24-4-2-3-5-25(24)34-27)18-26-31-29-19-33(26)17-23-12-10-22(16-28)11-13-23;1-3-21-15-28-26(29-16-21)32(13-12-22-6-4-20(2)5-7-22)18-25-31-30-19-33(25)17-24-10-8-23(14-27)9-11-24;1-18-2-4-19(5-3-18)11-13-31(24-27-12-10-22(25)29-24)16-23-30-28-17-32(23)15-21-8-6-20(14-26)7-9-21/h4-11,14,18H,12-13,16-17H2,1-3H3;2-13,19H,14-15,17-18H2,1H3;4-11,15-16,19H,3,12-13,17-18H2,1-2H3;2-10,12,17H,11,13,15-16H2,1H3
InChIKeyKKPMHLWVMKTLTO-UHFFFAOYSA-N
MW1827.65 g/mol
LogP17.31
Rot. Bonds34

About 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate

4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate (PubChem CID 159162070) has the molecular formula C104H100ClN27O2S and a molecular weight of 1827.65 g/mol. Its IUPAC name is 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate
PubChem CID159162070
Molecular FormulaC104H100ClN27O2S
Molecular Weight1827.65 g/mol
Exact Mass1825.80
IUPAC Name4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate
SMILESCCc1cnc(N(CCc2ccc(C)cc2)Cc2nncn2Cc2ccc(C#N)cc2)nc1.COC(=O)c1cc(C)nc(N(CCc2ccc(C)cc2)Cc2nncn2Cc2ccc(C#N)cc2)n1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2nc3ccccc3s2)cc1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2nccc(Cl)n2)cc1
InChIInChI=1S/C27H27N7O2.C27H24N6S.C26H27N7.C24H22ClN7/c1-19-4-6-21(7-5-19)12-13-33(27-30-20(2)14-24(31-27)26(35)36-3)17-25-32-29-18-34(25)16-23-10-8-22(15-28)9-11-23;1-20-6-8-21(9-7-20)14-15-32(27-30-24-4-2-3-5-25(24)34-27)18-26-31-29-19-33(26)17-23-12-10-22(16-28)11-13-23;1-3-21-15-28-26(29-16-21)32(13-12-22-6-4-20(2)5-7-22)18-25-31-30-19-33(25)17-24-10-8-23(14-27)9-11-24;1-18-2-4-19(5-3-18)11-13-31(24-27-12-10-22(25)29-24)16-23-30-28-17-32(23)15-21-8-6-20(14-26)7-9-21/h4-11,14,18H,12-13,16-17H2,1-3H3;2-13,19H,14-15,17-18H2,1H3;4-11,15-16,19H,3,12-13,17-18H2,1-2H3;2-10,12,17H,11,13,15-16H2,1H3
InChIKeyKKPMHLWVMKTLTO-UHFFFAOYSA-N
XLogP17.31
TPSA347.49 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001827.65
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate (CID 159162070) is 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate is CCc1cnc(N(CCc2ccc(C)cc2)Cc2nncn2Cc2ccc(C#N)cc2)nc1.COC(=O)c1cc(C)nc(N(CCc2ccc(C)cc2)Cc2nncn2Cc2ccc(C#N)cc2)n1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2nc3ccccc3s2)cc1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2nccc(Cl)n2)cc1.
What is the InChIKey of 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate?
The InChIKey is KKPMHLWVMKTLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2.C27H24N6S.C26H27N7.C24H22ClN7/c1-19-4-6-21(7-5-19)12-13-33(27-30-20(2)14-24(31-27)26(35)36-3)17-25-32-29-18-34(25)16-23-10-8-22(15-28)9-11-23;1-20-6-8-21(9-7-20)14-15-32(27-30-24-4-2-3-5-25(24)34-27)18-26-31-29-19-33(26)17-23-12-10-22(16-28)11-13-23;1-3-21-15-28-26(29-16-21)32(13-12-22-6-4-20(2)5-7-22)18-25-31-30-19-33(25)17-24-10-8-23(14-27)9-11-24;1-18-2-4-19(5-3-18)11-13-31(24-27-12-10-22(25)29-24)16-23-30-28-17-32(23)15-21-8-6-20(14-26)7-9-21/h4-11,14,18H,12-13,16-17H2,1-3H3;2-13,19H,14-15,17-18H2,1H3;4-11,15-16,19H,3,12-13,17-18H2,1-2H3;2-10,12,17H,11,13,15-16H2,1H3.
What are the key properties of 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate?
4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate has a molecular weight of 1827.65 g/mol, XLogP of 17.31, 34 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-chloropyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(5-ethylpyrimidin-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methyl 2-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl-[2-(4-methylphenyl)ethyl]amino]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 159162070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).