1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole

C14H13Cl2N5 — CID 118870147

IUPAC1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole
SMILESCCc1nccn1Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C14H13Cl2N5/c1-2-14-17-5-6-20(14)8-10-9-21(19-18-10)11-3-4-12(15)13(16)7-11/h3-7,9H,2,8H2,1H3
InChIKeyACNAPZHYUZOZJN-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.38
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole

1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole (PubChem CID 118870147) has the molecular formula C14H13Cl2N5 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole
PubChem CID118870147
Molecular FormulaC14H13Cl2N5
Molecular Weight322.20 g/mol
Exact Mass321.05
IUPAC Name1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole
SMILESCCc1nccn1Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C14H13Cl2N5/c1-2-14-17-5-6-20(14)8-10-9-21(19-18-10)11-3-4-12(15)13(16)7-11/h3-7,9H,2,8H2,1H3
InChIKeyACNAPZHYUZOZJN-UHFFFAOYSA-N
XLogP3.38
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole (CID 118870147) is 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole is CCc1nccn1Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The InChIKey is ACNAPZHYUZOZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5/c1-2-14-17-5-6-20(14)8-10-9-21(19-18-10)11-3-4-12(15)13(16)7-11/h3-7,9H,2,8H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole?
1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole has a molecular weight of 322.20 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).