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

C14H9Cl2N7 — CID 2768603

IUPAC3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)c1n[nH]c(Cn2cncn2)n1
InChIInChI=1S/C14H9Cl2N7/c15-11-2-1-9(12(16)4-11)3-10(5-17)14-20-13(21-22-14)6-23-8-18-7-19-23/h1-4,7-8H,6H2,(H,20,21,22)
InChIKeyJDQUWCDWHPQMHZ-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.82
Rot. Bonds4

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

3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile (PubChem CID 2768603) has the molecular formula C14H9Cl2N7 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
PubChem CID2768603
Molecular FormulaC14H9Cl2N7
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)c1n[nH]c(Cn2cncn2)n1
InChIInChI=1S/C14H9Cl2N7/c15-11-2-1-9(12(16)4-11)3-10(5-17)14-20-13(21-22-14)6-23-8-18-7-19-23/h1-4,7-8H,6H2,(H,20,21,22)
InChIKeyJDQUWCDWHPQMHZ-UHFFFAOYSA-N
XLogP2.82
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
CID 20850441
1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole
CID 54287444
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile
CID 78595972
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 17393042
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3302131
4-[(Z)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzonitrile
CID 967403
4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 2766531
(6E)-6-[(2,4-dichlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
CID 15186395
1-phenyl-N-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanimine
CID 171661508
1-[2-(2,4-dichlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10587009
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile (CID 2768603) is 3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile is N#CC(=Cc1ccc(Cl)cc1Cl)c1n[nH]c(Cn2cncn2)n1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
The InChIKey is JDQUWCDWHPQMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N7/c15-11-2-1-9(12(16)4-11)3-10(5-17)14-20-13(21-22-14)6-23-8-18-7-19-23/h1-4,7-8H,6H2,(H,20,21,22).
What are the key properties of 3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile has a molecular weight of 346.18 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 2768603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).