3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile

C21H18N6OS — CID 137103733

IUPAC3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
SMILESCc1ccccc1-n1cnnc1SCC(O)=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C21H18N6OS/c1-14-7-3-5-9-17(14)27-13-23-25-21(27)29-12-19(28)15(11-22)20-24-16-8-4-6-10-18(16)26(20)2/h3-10,13,28H,12H2,1-2H3
InChIKeyXKBZKYCNWSQSAW-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.05
Rot. Bonds5

About 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile

3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile (PubChem CID 137103733) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
PubChem CID137103733
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
SMILESCc1ccccc1-n1cnnc1SCC(O)=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C21H18N6OS/c1-14-7-3-5-9-17(14)27-13-23-25-21(27)29-12-19(28)15(11-22)20-24-16-8-4-6-10-18(16)26(20)2/h3-10,13,28H,12H2,1-2H3
InChIKeyXKBZKYCNWSQSAW-UHFFFAOYSA-N
XLogP4.05
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317972
2-methyl-1-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
CID 71917032
4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137215298
(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137258743
(Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137258755
(E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317961
3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55311984
(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137301020

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?
The IUPAC name of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile (CID 137103733) is 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile.
What is the SMILES notation for 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?
The canonical SMILES for 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile is Cc1ccccc1-n1cnnc1SCC(O)=C(C#N)c1nc2ccccc2n1C.
What is the InChIKey of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?
The InChIKey is XKBZKYCNWSQSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-14-7-3-5-9-17(14)27-13-23-25-21(27)29-12-19(28)15(11-22)20-24-16-8-4-6-10-18(16)26(20)2/h3-10,13,28H,12H2,1-2H3.
What are the key properties of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile has a molecular weight of 402.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile is sourced from PubChem (CID 137103733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).