4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile

C15H12N6OS — CID 135188012

IUPAC4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(Cc2ccccc2)cc(=O)[nH]c1SCc1nn[nH]n1
InChIInChI=1S/C15H12N6OS/c16-8-12-11(6-10-4-2-1-3-5-10)7-14(22)17-15(12)23-9-13-18-20-21-19-13/h1-5,7H,6,9H2,(H,17,22)(H,18,19,20,21)
InChIKeyFYLMMCSEUNXWCJ-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.64
Rot. Bonds5

About 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile

4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile (PubChem CID 135188012) has the molecular formula C15H12N6OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
PubChem CID135188012
Molecular FormulaC15H12N6OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(Cc2ccccc2)cc(=O)[nH]c1SCc1nn[nH]n1
InChIInChI=1S/C15H12N6OS/c16-8-12-11(6-10-4-2-1-3-5-10)7-14(22)17-15(12)23-9-13-18-20-21-19-13/h1-5,7H,6,9H2,(H,17,22)(H,18,19,20,21)
InChIKeyFYLMMCSEUNXWCJ-UHFFFAOYSA-N
XLogP1.64
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxo-4-(6-phenyl-3-pyridinyl)-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980505
3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
CID 176980406
4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980514
4-methyl-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-2-one
CID 157180998
4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980526
3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135188024
6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980533
4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980246
2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980340
2-benzyl-4-tert-butyl-6-methylbenzonitrile
CID 20691436
6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one
CID 176980561
6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980517

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile (CID 135188012) is 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile is N#Cc1c(Cc2ccccc2)cc(=O)[nH]c1SCc1nn[nH]n1.
What is the InChIKey of 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile?
The InChIKey is FYLMMCSEUNXWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6OS/c16-8-12-11(6-10-4-2-1-3-5-10)7-14(22)17-15(12)23-9-13-18-20-21-19-13/h1-5,7H,6,9H2,(H,17,22)(H,18,19,20,21).
What are the key properties of 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile?
4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile has a molecular weight of 324.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 135188012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).