2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile

C22H19ClN6O2S — CID 2409225

IUPAC2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
SMILESCOCCn1c(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN6O2S/c1-31-11-10-29-21(14-6-8-15(23)9-7-14)27-28-22(29)32-13-19(30)16(12-24)20-25-17-4-2-3-5-18(17)26-20/h2-9,30H,10-11,13H2,1H3,(H,25,26)
InChIKeyJMSNMSWVLVRPQP-UHFFFAOYSA-N
MW466.95 g/mol
LogP4.71
Rot. Bonds8

About 2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile

2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 2409225) has the molecular formula C22H19ClN6O2S and a molecular weight of 466.95 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
PubChem CID2409225
Molecular FormulaC22H19ClN6O2S
Molecular Weight466.95 g/mol
Exact Mass466.10
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
SMILESCOCCn1c(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN6O2S/c1-31-11-10-29-21(14-6-8-15(23)9-7-14)27-28-22(29)32-13-19(30)16(12-24)20-25-17-4-2-3-5-18(17)26-20/h2-9,30H,10-11,13H2,1H3,(H,25,26)
InChIKeyJMSNMSWVLVRPQP-UHFFFAOYSA-N
XLogP4.71
TPSA112.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.71
H-Bond Donors ≤ 52
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

2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 5094553
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)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135548651
(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 136521102
(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)-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
(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)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
(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-(1,3-benzothiazol-2-yl)-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135959689
(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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The IUPAC name of 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) is 2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is COCCn1c(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The InChIKey is JMSNMSWVLVRPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2S/c1-31-11-10-29-21(14-6-8-15(23)9-7-14)27-28-22(29)32-13-19(30)16(12-24)20-25-17-4-2-3-5-18(17)26-20/h2-9,30H,10-11,13H2,1H3,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 466.95 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 2409225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).