(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

C23H19FN6O2S — CID 135521249

IUPAC(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
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H19FN6O2S/c1-2-11-30-21(13-32-16-9-7-15(24)8-10-16)28-29-23(30)33-14-20(31)17(12-25)22-26-18-5-3-4-6-19(18)27-22/h2-10,31H,1,11,13-14H2,(H,26,27)/b20-17-
InChIKeyQEVXUSJVHINTDU-JZJYNLBNSA-N
MW462.51 g/mol
LogP4.64
Rot. Bonds9

About (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

(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 (PubChem CID 135521249) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135521249
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name(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
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H19FN6O2S/c1-2-11-30-21(13-32-16-9-7-15(24)8-10-16)28-29-23(30)33-14-20(31)17(12-25)22-26-18-5-3-4-6-19(18)27-22/h2-10,31H,1,11,13-14H2,(H,26,27)/b20-17-
InChIKeyQEVXUSJVHINTDU-JZJYNLBNSA-N
XLogP4.64
TPSA112.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile
CID 135788651
3-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2404729
N-(2-cyanoethyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7875261
(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
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 2408162
ethyl 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17305411
(Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135466166
2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 2450985
1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4021999
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3262127
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCn1c(COc2ccc(F)cc2)nnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (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?
The InChIKey is QEVXUSJVHINTDU-JZJYNLBNSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-2-11-30-21(13-32-16-9-7-15(24)8-10-16)28-29-23(30)33-14-20(31)17(12-25)22-26-18-5-3-4-6-19(18)27-22/h2-10,31H,1,11,13-14H2,(H,26,27)/b20-17-.
What are the key properties of (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?
(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 has a molecular weight of 462.51 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135521249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).