2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile

C11H7N5 — CID 1483173

IUPAC2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1[C@@H](C#N)n1cncn1
InChIInChI=1S/C11H7N5/c12-5-9-3-1-2-4-10(9)11(6-13)16-8-14-7-15-16/h1-4,7-8,11H/t11-/m1/s1
InChIKeyCJRJBHQEZZCYQD-LLVKDONJSA-N
MW209.21 g/mol
LogP1.26
Rot. Bonds2

About 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile

2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile (PubChem CID 1483173) has the molecular formula C11H7N5 and a molecular weight of 209.21 g/mol. Its IUPAC name is 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile
PubChem CID1483173
Molecular FormulaC11H7N5
Molecular Weight209.21 g/mol
Exact Mass209.07
IUPAC Name2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1[C@@H](C#N)n1cncn1
InChIInChI=1S/C11H7N5/c12-5-9-3-1-2-4-10(9)11(6-13)16-8-14-7-15-16/h1-4,7-8,11H/t11-/m1/s1
InChIKeyCJRJBHQEZZCYQD-LLVKDONJSA-N
XLogP1.26
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyano(1,2,4-triazol-1-yl)methyl]benzonitrile
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2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
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2-(difluoromethyl)benzonitrile
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2-(1,2,4-triazol-1-ylmethylamino)benzonitrile
CID 778507
ethane;bis(2-propan-2-ylbenzonitrile)
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2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile
CID 114017997
1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
CID 666101
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile (CID 1483173) is 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile is N#Cc1ccccc1[C@@H](C#N)n1cncn1.
What is the InChIKey of 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile?
The InChIKey is CJRJBHQEZZCYQD-LLVKDONJSA-N. The full InChI is InChI=1S/C11H7N5/c12-5-9-3-1-2-4-10(9)11(6-13)16-8-14-7-15-16/h1-4,7-8,11H/t11-/m1/s1.
What are the key properties of 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile?
2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile has a molecular weight of 209.21 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 1483173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).