2-(1,2,4-triazol-1-ylmethylamino)benzonitrile

C10H9N5 — CID 778507

IUPAC2-(1,2,4-triazol-1-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCn1cncn1
InChIInChI=1S/C10H9N5/c11-5-9-3-1-2-4-10(9)13-8-15-7-12-6-14-15/h1-4,6-7,13H,8H2
InChIKeyZAAHCPBCBIYZPG-UHFFFAOYSA-N
MW199.22 g/mol
LogP1.22
Rot. Bonds3

About 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile

2-(1,2,4-triazol-1-ylmethylamino)benzonitrile (PubChem CID 778507) has the molecular formula C10H9N5 and a molecular weight of 199.22 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-ylmethylamino)benzonitrile
PubChem CID778507
Molecular FormulaC10H9N5
Molecular Weight199.22 g/mol
Exact Mass199.09
IUPAC Name2-(1,2,4-triazol-1-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCn1cncn1
InChIInChI=1S/C10H9N5/c11-5-9-3-1-2-4-10(9)13-8-15-7-12-6-14-15/h1-4,6-7,13H,8H2
InChIKeyZAAHCPBCBIYZPG-UHFFFAOYSA-N
XLogP1.22
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 153316431
2-(2-imidazol-1-ylethylamino)benzonitrile
CID 60677676
(E)-3-(2-cyanophenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enamide
CID 55908015
2-(pyrimidin-4-ylmethylamino)benzonitrile
CID 62759502
2-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43433440
4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305115
N-(2-cyano-3-fluorophenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 113234244
2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62562957
2-(thiadiazol-4-ylmethylamino)benzonitrile
CID 43663908
2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 43393096
2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile
CID 55068379
2-(3-aminopropylamino)benzonitrile
CID 62269856

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile?
The IUPAC name of 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile (CID 778507) is 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile?
The canonical SMILES for 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile is N#Cc1ccccc1NCn1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile?
The InChIKey is ZAAHCPBCBIYZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5/c11-5-9-3-1-2-4-10(9)13-8-15-7-12-6-14-15/h1-4,6-7,13H,8H2.
What are the key properties of 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile?
2-(1,2,4-triazol-1-ylmethylamino)benzonitrile has a molecular weight of 199.22 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-ylmethylamino)benzonitrile is sourced from PubChem (CID 778507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).