2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile

C20H16N6OS — CID 2408162

IUPAC2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
SMILESCn1c(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)nnc1-c1ccccc1
InChIInChI=1S/C20H16N6OS/c1-26-19(13-7-3-2-4-8-13)24-25-20(26)28-12-17(27)14(11-21)18-22-15-9-5-6-10-16(15)23-18/h2-10,27H,12H2,1H3,(H,22,23)
InChIKeyAGLKMALLBDYMKD-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.94
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile (PubChem CID 2408162) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
PubChem CID2408162
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
SMILESCn1c(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)nnc1-c1ccccc1
InChIInChI=1S/C20H16N6OS/c1-26-19(13-7-3-2-4-8-13)24-25-20(26)28-12-17(27)14(11-21)18-22-15-9-5-6-10-16(15)23-18/h2-10,27H,12H2,1H3,(H,22,23)
InChIKeyAGLKMALLBDYMKD-UHFFFAOYSA-N
XLogP3.94
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135745347
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pent-2-enenitrile
CID 135721557
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide
CID 135736508
2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 2409225
(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135548651
(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135466180
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 135838294
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 2450985
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
CID 135417199
(Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135466166
(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135719855

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile (CID 2408162) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile is Cn1c(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)nnc1-c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile?
The InChIKey is AGLKMALLBDYMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c1-26-19(13-7-3-2-4-8-13)24-25-20(26)28-12-17(27)14(11-21)18-22-15-9-5-6-10-16(15)23-18/h2-10,27H,12H2,1H3,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile has a molecular weight of 388.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile is sourced from PubChem (CID 2408162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).