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

C20H18N4O2 — CID 47498440

IUPAC(Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)c2nnc(-c3ccccc3)n2C)c1OC
InChIInChI=1S/C20H18N4O2/c1-24-19(14-8-5-4-6-9-14)22-23-20(24)16(13-21)12-15-10-7-11-17(25-2)18(15)26-3/h4-12H,1-3H3/b16-12-
InChIKeyPAMMRANBAXTFGK-VBKFSLOCSA-N
MW346.39 g/mol
LogP3.56
Rot. Bonds5

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

(Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 47498440) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
PubChem CID47498440
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)c2nnc(-c3ccccc3)n2C)c1OC
InChIInChI=1S/C20H18N4O2/c1-24-19(14-8-5-4-6-9-14)22-23-20(24)16(13-21)12-15-10-7-11-17(25-2)18(15)26-3/h4-12H,1-3H3/b16-12-
InChIKeyPAMMRANBAXTFGK-VBKFSLOCSA-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

(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 47073004
4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile
CID 95041767
(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-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
CID 47498579
(Z)-3-(2,3-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7372474
3-(2,3-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4148338
(2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile
CID 51096526
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 10823527
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile
CID 110535041

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 47498440) is (Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is COc1cccc(/C=C(/C#N)c2nnc(-c3ccccc3)n2C)c1OC.
What is the InChIKey of (Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The InChIKey is PAMMRANBAXTFGK-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-24-19(14-8-5-4-6-9-14)22-23-20(24)16(13-21)12-15-10-7-11-17(25-2)18(15)26-3/h4-12H,1-3H3/b16-12-.
What are the key properties of (Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
(Z)-3-(2,3-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-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 47498440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).