(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile

C19H16N6O2S — CID 135702721

IUPAC(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
SMILESC[C@@H](Sc1nnc(-c2ccco2)n1C)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H16N6O2S/c1-11(28-19-24-23-18(25(19)2)15-8-5-9-27-15)16(26)12(10-20)17-21-13-6-3-4-7-14(13)22-17/h3-9,11,26H,1-2H3,(H,21,22)/b16-12-/t11-/m1/s1
InChIKeyLUPNCOZBSCDUCM-VSORXJBLSA-N
MW392.44 g/mol
LogP3.92
Rot. Bonds5

About (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile

(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile (PubChem CID 135702721) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
PubChem CID135702721
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
SMILESC[C@@H](Sc1nnc(-c2ccco2)n1C)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H16N6O2S/c1-11(28-19-24-23-18(25(19)2)15-8-5-9-27-15)16(26)12(10-20)17-21-13-6-3-4-7-14(13)22-17/h3-9,11,26H,1-2H3,(H,21,22)/b16-12-/t11-/m1/s1
InChIKeyLUPNCOZBSCDUCM-VSORXJBLSA-N
XLogP3.92
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.92
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'}

Analyze (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile with MolForge

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Related Compounds

(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-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 137317936
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pent-2-enenitrile
CID 135702789
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 135858544
2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137106962
2-(1H-benzimidazol-2-yl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137107148
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile
CID 137309150
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,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137294611
(Z)-2-(1H-benzimidazol-2-yl)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135883993
(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

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile (CID 135702721) is (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile is C[C@@H](Sc1nnc(-c2ccco2)n1C)/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?
The InChIKey is LUPNCOZBSCDUCM-VSORXJBLSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-11(28-19-24-23-18(25(19)2)15-8-5-9-27-15)16(26)12(10-20)17-21-13-6-3-4-7-14(13)22-17/h3-9,11,26H,1-2H3,(H,21,22)/b16-12-/t11-/m1/s1.
What are the key properties of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile has a molecular weight of 392.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135702721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).