6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile

C13H7Cl2N7OS — CID 176980533

IUPAC6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)nc(=O)[nH]c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl2N7OS/c14-8-2-1-6(3-9(8)15)11-7(4-16)12(18-13(23)17-11)24-5-10-19-21-22-20-10/h1-3H,5H2,(H,17,18,23)(H,19,20,21,22)
InChIKeyUODNAHYIFFUYHY-UHFFFAOYSA-N
MW380.22 g/mol
LogP2.42
Rot. Bonds4

About 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile

6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 176980533) has the molecular formula C13H7Cl2N7OS and a molecular weight of 380.22 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
PubChem CID176980533
Molecular FormulaC13H7Cl2N7OS
Molecular Weight380.22 g/mol
Exact Mass378.98
IUPAC Name6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)nc(=O)[nH]c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl2N7OS/c14-8-2-1-6(3-9(8)15)11-7(4-16)12(18-13(23)17-11)24-5-10-19-21-22-20-10/h1-3H,5H2,(H,17,18,23)(H,19,20,21,22)
InChIKeyUODNAHYIFFUYHY-UHFFFAOYSA-N
XLogP2.42
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980340
6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980517
2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid
CID 176980371
4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980526
4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136863117
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-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
CID 136863118
4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 135188012
3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3766828
5-(3,4-dichlorophenyl)-6-oxo-1H-pyrazine-2,3-dicarbonitrile
CID 70572741
4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980514

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile (CID 176980533) is 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile is N#Cc1c(SCc2nn[nH]n2)nc(=O)[nH]c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is UODNAHYIFFUYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N7OS/c14-8-2-1-6(3-9(8)15)11-7(4-16)12(18-13(23)17-11)24-5-10-19-21-22-20-10/h1-3H,5H2,(H,17,18,23)(H,19,20,21,22).
What are the key properties of 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 380.22 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 176980533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).