4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile

C24H17N7OS — CID 176980514

IUPAC4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)[nH]c(=O)c(C#N)c1-c1ccc(-c2cccc(C3CC3)c2)cc1
InChIInChI=1S/C24H17N7OS/c25-11-19-22(20(12-26)24(27-23(19)32)33-13-21-28-30-31-29-21)16-8-6-15(7-9-16)18-3-1-2-17(10-18)14-4-5-14/h1-3,6-10,14H,4-5,13H2,(H,27,32)(H,28,29,30,31)
InChIKeyLMXKKIQUCNQYTA-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.14
Rot. Bonds6

About 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile

4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile (PubChem CID 176980514) has the molecular formula C24H17N7OS and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
PubChem CID176980514
Molecular FormulaC24H17N7OS
Molecular Weight451.52 g/mol
Exact Mass451.12
IUPAC Name4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)[nH]c(=O)c(C#N)c1-c1ccc(-c2cccc(C3CC3)c2)cc1
InChIInChI=1S/C24H17N7OS/c25-11-19-22(20(12-26)24(27-23(19)32)33-13-21-28-30-31-29-21)16-8-6-15(7-9-16)18-3-1-2-17(10-18)14-4-5-14/h1-3,6-10,14H,4-5,13H2,(H,27,32)(H,28,29,30,31)
InChIKeyLMXKKIQUCNQYTA-UHFFFAOYSA-N
XLogP4.14
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980246
4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980526
3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
CID 176980406
N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980251
6-oxo-4-(6-phenyl-3-pyridinyl)-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980505
4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 135188012
N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980519
5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 162494526
6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980533
2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980340
N,N'-diamino-2-[[5-chloro-3-cyano-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980408
2-amino-4-[4-(3,4-dichlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395599

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile (CID 176980514) is 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(SCc2nn[nH]n2)[nH]c(=O)c(C#N)c1-c1ccc(-c2cccc(C3CC3)c2)cc1.
What is the InChIKey of 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is LMXKKIQUCNQYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7OS/c25-11-19-22(20(12-26)24(27-23(19)32)33-13-21-28-30-31-29-21)16-8-6-15(7-9-16)18-3-1-2-17(10-18)14-4-5-14/h1-3,6-10,14H,4-5,13H2,(H,27,32)(H,28,29,30,31).
What are the key properties of 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile?
4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 451.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176980514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).