(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile

C20H17N7O2S — CID 135415497

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile
SMILESCOc1ccc(C)cc1-n1nnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H17N7O2S/c1-12-7-8-18(29-2)16(9-12)27-20(24-25-26-27)30-11-17(28)13(10-21)19-22-14-5-3-4-6-15(14)23-19/h3-9,28H,11H2,1-2H3,(H,22,23)/b17-13-
InChIKeyLZFQTBHVBSVCPL-LGMDPLHJSA-N
MW419.47 g/mol
LogP3.44
Rot. Bonds6

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile (PubChem CID 135415497) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile
PubChem CID135415497
Molecular FormulaC20H17N7O2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile
SMILESCOc1ccc(C)cc1-n1nnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H17N7O2S/c1-12-7-8-18(29-2)16(9-12)27-20(24-25-26-27)30-11-17(28)13(10-21)19-22-14-5-3-4-6-15(14)23-19/h3-9,28H,11H2,1-2H3,(H,22,23)/b17-13-
InChIKeyLZFQTBHVBSVCPL-LGMDPLHJSA-N
XLogP3.44
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 4036503
(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-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile
CID 135599340
(Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide
CID 135691214
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 2408162
N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 2608994
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2689745
(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-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
CID 135417199
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 135838294

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile (CID 135415497) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile is COc1ccc(C)cc1-n1nnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile?
The InChIKey is LZFQTBHVBSVCPL-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H17N7O2S/c1-12-7-8-18(29-2)16(9-12)27-20(24-25-26-27)30-11-17(28)13(10-21)19-22-14-5-3-4-6-15(14)23-19/h3-9,28H,11H2,1-2H3,(H,22,23)/b17-13-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile has a molecular weight of 419.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile is sourced from PubChem (CID 135415497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).