(Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile

C15H13N7O — CID 20850441

IUPAC(Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2n[nH]c(Cn3cncn3)n2)cc1
InChIInChI=1S/C15H13N7O/c1-23-13-4-2-11(3-5-13)6-12(7-16)15-19-14(20-21-15)8-22-10-17-9-18-22/h2-6,9-10H,8H2,1H3,(H,19,20,21)/b12-6-
InChIKeyYTVKCLLZBWSTTL-SDQBBNPISA-N
MW307.32 g/mol
LogP1.52
Rot. Bonds5

About (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile

(Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile (PubChem CID 20850441) has the molecular formula C15H13N7O and a molecular weight of 307.32 g/mol. Its IUPAC name is (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
PubChem CID20850441
Molecular FormulaC15H13N7O
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name(Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2n[nH]c(Cn3cncn3)n2)cc1
InChIInChI=1S/C15H13N7O/c1-23-13-4-2-11(3-5-13)6-12(7-16)15-19-14(20-21-15)8-22-10-17-9-18-22/h2-6,9-10H,8H2,1H3,(H,19,20,21)/b12-6-
InChIKeyYTVKCLLZBWSTTL-SDQBBNPISA-N
XLogP1.52
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
CID 2768603
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 3593176
(E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 102369506
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
CID 1478719
3-(4-methoxyphenyl)-2-(4-oxo-3H-phthalazin-1-yl)prop-2-enenitrile
CID 3941715
1-[2-(2,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,4-triazole
CID 54170362
5-amino-3-[(E)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 92885692
4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 2766531
1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine
CID 171661508
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
CID 92939823

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile (CID 20850441) is (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2n[nH]c(Cn3cncn3)n2)cc1.
What is the InChIKey of (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
The InChIKey is YTVKCLLZBWSTTL-SDQBBNPISA-N. The full InChI is InChI=1S/C15H13N7O/c1-23-13-4-2-11(3-5-13)6-12(7-16)15-19-14(20-21-15)8-22-10-17-9-18-22/h2-6,9-10H,8H2,1H3,(H,19,20,21)/b12-6-.
What are the key properties of (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
(Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile has a molecular weight of 307.32 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 20850441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).