(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

C20H18N4O2 — CID 47073004

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2nnc(-c3ccccc3)n2C)cc1OC
InChIInChI=1S/C20H18N4O2/c1-24-19(15-7-5-4-6-8-15)22-23-20(24)16(13-21)11-14-9-10-17(25-2)18(12-14)26-3/h4-12H,1-3H3/b16-11-
InChIKeyJWFLFIWGMOFPAZ-WJDWOHSUSA-N
MW346.39 g/mol
LogP3.56
Rot. Bonds5

About (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 47073004) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
PubChem CID47073004
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2nnc(-c3ccccc3)n2C)cc1OC
InChIInChI=1S/C20H18N4O2/c1-24-19(15-7-5-4-6-8-15)22-23-20(24)16(13-21)11-14-9-10-17(25-2)18(12-14)26-3/h4-12H,1-3H3/b16-11-
InChIKeyJWFLFIWGMOFPAZ-WJDWOHSUSA-N
XLogP3.56
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile
CID 95041767
(Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 47498440
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 60583420
2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
CID 47498579
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 5468216
2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile
CID 3147806
2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile
CID 4709574
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 47073004) is (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2nnc(-c3ccccc3)n2C)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The InChIKey is JWFLFIWGMOFPAZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-24-19(15-7-5-4-6-8-15)22-23-20(24)16(13-21)11-14-9-10-17(25-2)18(12-14)26-3/h4-12H,1-3H3/b16-11-.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile has a molecular weight of 346.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 47073004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).