1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole

C13H13ClN6 — CID 118870068

IUPAC1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole
SMILESCCc1ncn(Cc2cn(-c3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C13H13ClN6/c1-2-13-15-9-19(17-13)7-11-8-20(18-16-11)12-5-3-10(14)4-6-12/h3-6,8-9H,2,7H2,1H3
InChIKeyHRQZQCFVMLFYSB-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole

1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole (PubChem CID 118870068) has the molecular formula C13H13ClN6 and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole
PubChem CID118870068
Molecular FormulaC13H13ClN6
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole
SMILESCCc1ncn(Cc2cn(-c3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C13H13ClN6/c1-2-13-15-9-19(17-13)7-11-8-20(18-16-11)12-5-3-10(14)4-6-12/h3-6,8-9H,2,7H2,1H3
InChIKeyHRQZQCFVMLFYSB-UHFFFAOYSA-N
XLogP2.12
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole (CID 118870068) is 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole is CCc1ncn(Cc2cn(-c3ccc(Cl)cc3)nn2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole?
The InChIKey is HRQZQCFVMLFYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6/c1-2-13-15-9-19(17-13)7-11-8-20(18-16-11)12-5-3-10(14)4-6-12/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole?
1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole has a molecular weight of 288.74 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(3-ethyl-1,2,4-triazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).