4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile

C16H12ClN5 — CID 75515541

IUPAC4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1nncn1-c1ccccc1
InChIInChI=1S/C16H12ClN5/c17-13-7-6-12(9-18)15(8-13)19-10-16-21-20-11-22(16)14-4-2-1-3-5-14/h1-8,11,19H,10H2
InChIKeyIDVWVYVCXLVCAO-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.40
Rot. Bonds4

About 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile

4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (PubChem CID 75515541) has the molecular formula C16H12ClN5 and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
PubChem CID75515541
Molecular FormulaC16H12ClN5
Molecular Weight309.76 g/mol
Exact Mass309.08
IUPAC Name4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1nncn1-c1ccccc1
InChIInChI=1S/C16H12ClN5/c17-13-7-6-12(9-18)15(8-13)19-10-16-21-20-11-22(16)14-4-2-1-3-5-14/h1-8,11,19H,10H2
InChIKeyIDVWVYVCXLVCAO-UHFFFAOYSA-N
XLogP3.40
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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5-bromo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyridin-3-amine
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4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
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4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (CID 75515541) is 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is N#Cc1ccc(Cl)cc1NCc1nncn1-c1ccccc1.
What is the InChIKey of 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The InChIKey is IDVWVYVCXLVCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5/c17-13-7-6-12(9-18)15(8-13)19-10-16-21-20-11-22(16)14-4-2-1-3-5-14/h1-8,11,19H,10H2.
What are the key properties of 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile has a molecular weight of 309.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 75515541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).