3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile

C9H7N5S — CID 55209838

IUPAC3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CSc1ncn[nH]1
InChIInChI=1S/C9H7N5S/c10-4-8-7(2-1-3-11-8)5-15-9-12-6-13-14-9/h1-3,6H,5H2,(H,12,13,14)
InChIKeyTWHZEFHLFJDYEP-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.36
Rot. Bonds3

About 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile

3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile (PubChem CID 55209838) has the molecular formula C9H7N5S and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
PubChem CID55209838
Molecular FormulaC9H7N5S
Molecular Weight217.26 g/mol
Exact Mass217.04
IUPAC Name3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CSc1ncn[nH]1
InChIInChI=1S/C9H7N5S/c10-4-8-7(2-1-3-11-8)5-15-9-12-6-13-14-9/h1-3,6H,5H2,(H,12,13,14)
InChIKeyTWHZEFHLFJDYEP-UHFFFAOYSA-N
XLogP1.36
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
CID 728267
N-methyl-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridin-2-amine
CID 62467120
3-[(4-hydroxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62894652
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 63885411
3-(2-hydroxyethylsulfanylmethyl)pyridine-2-carbonitrile
CID 62893759
3-[(3-amino-4-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62894086
3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79533537
3-(cyclopentylsulfanylmethyl)pyridine-2-carbonitrile
CID 63115074
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48923435
3-(2-aminoethyl)pyridine-2-carbonitrile
CID 83872418
3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 62994832
4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 62888231

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile (CID 55209838) is 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile is N#Cc1ncccc1CSc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile?
The InChIKey is TWHZEFHLFJDYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5S/c10-4-8-7(2-1-3-11-8)5-15-9-12-6-13-14-9/h1-3,6H,5H2,(H,12,13,14).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile?
3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile has a molecular weight of 217.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 55209838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).