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

C15H11ClN6O2S — CID 176980526

IUPAC4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)[nH]c(=O)c(CO)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN6O2S/c16-9-3-1-8(2-4-9)13-10(5-17)15(18-14(24)11(13)6-23)25-7-12-19-21-22-20-12/h1-4,23H,6-7H2,(H,18,24)(H,19,20,21,22)
InChIKeyGAQLUIPDVGMNJO-UHFFFAOYSA-N
MW374.81 g/mol
LogP1.86
Rot. Bonds5

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

4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile (PubChem CID 176980526) has the molecular formula C15H11ClN6O2S and a molecular weight of 374.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
PubChem CID176980526
Molecular FormulaC15H11ClN6O2S
Molecular Weight374.81 g/mol
Exact Mass374.04
IUPAC Name4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)[nH]c(=O)c(CO)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN6O2S/c16-9-3-1-8(2-4-9)13-10(5-17)15(18-14(24)11(13)6-23)25-7-12-19-21-22-20-12/h1-4,23H,6-7H2,(H,18,24)(H,19,20,21,22)
InChIKeyGAQLUIPDVGMNJO-UHFFFAOYSA-N
XLogP1.86
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile with MolForge

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Related Compounds

3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
CID 176980406
4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980246
4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980514
6-oxo-4-(6-phenyl-3-pyridinyl)-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980505
6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980533
4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 135188012
2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980340
4-(4-chlorophenyl)-7-hydroxy-2-oxo-1H-quinoline-3-carbonitrile
CID 11369958
4-(4-chlorophenyl)-5-[[4-(4-chlorophenyl)-5-cyano-6-oxido-2-oxo-1H-pyridin-3-yl]disulfanyl]-3-cyano-6-oxo-1H-pyridin-2-olate
CID 102045811
4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133
5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 162494526
2,5-dichloro-4-(4-chlorophenyl)-1H-pyrrole-3-carbonitrile
CID 15010180

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile (CID 176980526) is 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile is N#Cc1c(SCc2nn[nH]n2)[nH]c(=O)c(CO)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile?
The InChIKey is GAQLUIPDVGMNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O2S/c16-9-3-1-8(2-4-9)13-10(5-17)15(18-14(24)11(13)6-23)25-7-12-19-21-22-20-12/h1-4,23H,6-7H2,(H,18,24)(H,19,20,21,22).
What are the key properties of 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile?
4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile has a molecular weight of 374.81 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 176980526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).