5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile

C20H16ClN7 — CID 46216250

IUPAC5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile
SMILESCc1cn(-c2ccc(Nc3ncn(Cc4ccccc4Cl)n3)cc2C#N)cn1
InChIInChI=1S/C20H16ClN7/c1-14-10-27(12-23-14)19-7-6-17(8-16(19)9-22)25-20-24-13-28(26-20)11-15-4-2-3-5-18(15)21/h2-8,10,12-13H,11H2,1H3,(H,25,26)
InChIKeyWZYFJVVBCHKMRO-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.09
Rot. Bonds5

About 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile

5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile (PubChem CID 46216250) has the molecular formula C20H16ClN7 and a molecular weight of 389.85 g/mol. Its IUPAC name is 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile
PubChem CID46216250
Molecular FormulaC20H16ClN7
Molecular Weight389.85 g/mol
Exact Mass389.12
IUPAC Name5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile
SMILESCc1cn(-c2ccc(Nc3ncn(Cc4ccccc4Cl)n3)cc2C#N)cn1
InChIInChI=1S/C20H16ClN7/c1-14-10-27(12-23-14)19-7-6-17(8-16(19)9-22)25-20-24-13-28(26-20)11-15-4-2-3-5-18(15)21/h2-8,10,12-13H,11H2,1H3,(H,25,26)
InChIKeyWZYFJVVBCHKMRO-UHFFFAOYSA-N
XLogP4.09
TPSA84.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 46214068
5-[(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2-(4-methylimidazol-1-yl)benzonitrile
CID 67336644
5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile
CID 70876542
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19474663
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
CID 4863029
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine
CID 46214071
5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile
CID 118237949
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22771887
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylmethanesulfonamide
CID 22771869
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513087

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile?
The IUPAC name of 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile (CID 46216250) is 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile.
What is the SMILES notation for 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile?
The canonical SMILES for 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile is Cc1cn(-c2ccc(Nc3ncn(Cc4ccccc4Cl)n3)cc2C#N)cn1.
What is the InChIKey of 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile?
The InChIKey is WZYFJVVBCHKMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7/c1-14-10-27(12-23-14)19-7-6-17(8-16(19)9-22)25-20-24-13-28(26-20)11-15-4-2-3-5-18(15)21/h2-8,10,12-13H,11H2,1H3,(H,25,26).
What are the key properties of 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile?
5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile has a molecular weight of 389.85 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile is sourced from PubChem (CID 46216250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).