(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile

C17H18N6O3S — CID 135571840

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
SMILESCOCCCn1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n[nH]c1=O
InChIInChI=1S/C17H18N6O3S/c1-26-8-4-7-23-16(25)21-22-17(23)27-10-14(24)11(9-18)15-19-12-5-2-3-6-13(12)20-15/h2-3,5-6,24H,4,7-8,10H2,1H3,(H,19,20)(H,21,25)/b14-11-
InChIKeyUIIYKTKHROKXQK-KAMYIIQDSA-N
MW386.44 g/mol
LogP2.07
Rot. Bonds8

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

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile (PubChem CID 135571840) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
PubChem CID135571840
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
SMILESCOCCCn1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n[nH]c1=O
InChIInChI=1S/C17H18N6O3S/c1-26-8-4-7-23-16(25)21-22-17(23)27-10-14(24)11(9-18)15-19-12-5-2-3-6-13(12)20-15/h2-3,5-6,24H,4,7-8,10H2,1H3,(H,19,20)(H,21,25)/b14-11-
InChIKeyUIIYKTKHROKXQK-KAMYIIQDSA-N
XLogP2.07
TPSA132.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile with MolForge

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 136521102
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
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
2-(1H-benzimidazol-2-yl)-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 2376191
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135842977
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 2408162
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 135736338
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile
CID 135485056
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile
CID 3253049
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 4687187
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile (CID 135571840) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile is COCCCn1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n[nH]c1=O.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?
The InChIKey is UIIYKTKHROKXQK-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-26-8-4-7-23-16(25)21-22-17(23)27-10-14(24)11(9-18)15-19-12-5-2-3-6-13(12)20-15/h2-3,5-6,24H,4,7-8,10H2,1H3,(H,19,20)(H,21,25)/b14-11-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile has a molecular weight of 386.44 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile is sourced from PubChem (CID 135571840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).