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

C19H12F3N7O2S — CID 135599340

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H12F3N7O2S/c20-19(21,22)31-12-7-5-11(6-8-12)29-18(26-27-28-29)32-10-16(30)13(9-23)17-24-14-3-1-2-4-15(14)25-17/h1-8,30H,10H2,(H,24,25)/b16-13-
InChIKeyAFRRHGXIFXYPFP-SSZFMOIBSA-N
MW459.41 g/mol
LogP4.02
Rot. Bonds6

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

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile (PubChem CID 135599340) has the molecular formula C19H12F3N7O2S and a molecular weight of 459.41 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile
PubChem CID135599340
Molecular FormulaC19H12F3N7O2S
Molecular Weight459.41 g/mol
Exact Mass459.07
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H12F3N7O2S/c20-19(21,22)31-12-7-5-11(6-8-12)29-18(26-27-28-29)32-10-16(30)13(9-23)17-24-14-3-1-2-4-15(14)25-17/h1-8,30H,10H2,(H,24,25)/b16-13-
InChIKeyAFRRHGXIFXYPFP-SSZFMOIBSA-N
XLogP4.02
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.02
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-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile
CID 135415497
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137294611
2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 5094553
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620
(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135521249
(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
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135466338
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile (CID 135599340) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile is N#C/C(=C(/O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile?
The InChIKey is AFRRHGXIFXYPFP-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H12F3N7O2S/c20-19(21,22)31-12-7-5-11(6-8-12)29-18(26-27-28-29)32-10-16(30)13(9-23)17-24-14-3-1-2-4-15(14)25-17/h1-8,30H,10H2,(H,24,25)/b16-13-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile has a molecular weight of 459.41 g/mol, XLogP of 4.02, 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-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylbut-2-enenitrile is sourced from PubChem (CID 135599340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).