1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile

C9H7N5 — CID 60709671

IUPAC1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2ccccn2)n1
InChIInChI=1S/C9H7N5/c10-5-9-12-7-14(13-9)6-8-3-1-2-4-11-8/h1-4,7H,6H2
InChIKeyDKIHBNQZSAXIMV-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.59
Rot. Bonds2

About 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile

1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 60709671) has the molecular formula C9H7N5 and a molecular weight of 185.19 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile
PubChem CID60709671
Molecular FormulaC9H7N5
Molecular Weight185.19 g/mol
Exact Mass185.07
IUPAC Name1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2ccccn2)n1
InChIInChI=1S/C9H7N5/c10-5-9-12-7-14(13-9)6-8-3-1-2-4-11-8/h1-4,7H,6H2
InChIKeyDKIHBNQZSAXIMV-UHFFFAOYSA-N
XLogP0.59
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 62949782
1-[[4-(ethylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile
CID 79250878
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 60709700
2-[(3-phenylpyrazol-1-yl)methyl]pyridine
CID 118497014
1-[(2-hydrazinylquinolin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 62949579
1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile
CID 47357331
1-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-amine
CID 60910683
5-amino-2-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carbonitrile
CID 82043796
3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 60709745
1-(pyridin-2-ylmethyl)piperidine-4,4-dicarbonitrile
CID 117007901
2-[(5-phenyltetrazol-2-yl)methyl]pyridine
CID 134010962

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile (CID 60709671) is 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2ccccn2)n1.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is DKIHBNQZSAXIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5/c10-5-9-12-7-14(13-9)6-8-3-1-2-4-11-8/h1-4,7H,6H2.
What are the key properties of 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile?
1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 185.19 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 60709671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).