3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile

C14H8ClN5S — CID 107809028

IUPAC3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(-c3ccncc3)n[nH]c2=S)c(Cl)c1
InChIInChI=1S/C14H8ClN5S/c15-11-7-9(8-16)1-2-12(11)20-13(18-19-14(20)21)10-3-5-17-6-4-10/h1-7H,(H,19,21)
InChIKeyKVWCSGUEDSPEMN-UHFFFAOYSA-N
MW313.77 g/mol
LogP3.52
Rot. Bonds2

About 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile

3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile (PubChem CID 107809028) has the molecular formula C14H8ClN5S and a molecular weight of 313.77 g/mol. Its IUPAC name is 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
PubChem CID107809028
Molecular FormulaC14H8ClN5S
Molecular Weight313.77 g/mol
Exact Mass313.02
IUPAC Name3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(-c3ccncc3)n[nH]c2=S)c(Cl)c1
InChIInChI=1S/C14H8ClN5S/c15-11-7-9(8-16)1-2-12(11)20-13(18-19-14(20)21)10-3-5-17-6-4-10/h1-7H,(H,19,21)
InChIKeyKVWCSGUEDSPEMN-UHFFFAOYSA-N
XLogP3.52
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 107607141
4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 748078
4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 104724552
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943
4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 738544
3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808307
4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 107622235
4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 917341
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5300374
4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 79050145
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809056

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile (CID 107809028) is 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile is N#Cc1ccc(-n2c(-c3ccncc3)n[nH]c2=S)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile?
The InChIKey is KVWCSGUEDSPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5S/c15-11-7-9(8-16)1-2-12(11)20-13(18-19-14(20)21)10-3-5-17-6-4-10/h1-7H,(H,19,21).
What are the key properties of 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile?
3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile has a molecular weight of 313.77 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile is sourced from PubChem (CID 107809028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).