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

C12H11ClN6 — CID 118870118

IUPAC1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole
SMILESCc1ncn(Cc2cn(-c3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C12H11ClN6/c1-9-14-8-18(16-9)6-11-7-19(17-15-11)12-4-2-10(13)3-5-12/h2-5,7-8H,6H2,1H3
InChIKeyTXAHJZVCNFFEJR-UHFFFAOYSA-N
MW274.72 g/mol
LogP1.87
Rot. Bonds3

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

1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole (PubChem CID 118870118) has the molecular formula C12H11ClN6 and a molecular weight of 274.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole
PubChem CID118870118
Molecular FormulaC12H11ClN6
Molecular Weight274.72 g/mol
Exact Mass274.07
IUPAC Name1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole
SMILESCc1ncn(Cc2cn(-c3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C12H11ClN6/c1-9-14-8-18(16-9)6-11-7-19(17-15-11)12-4-2-10(13)3-5-12/h2-5,7-8H,6H2,1H3
InChIKeyTXAHJZVCNFFEJR-UHFFFAOYSA-N
XLogP1.87
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 51.87
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-methyl-1,2,4-triazol-1-yl)methyl]triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole (CID 118870118) is 1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole is Cc1ncn(Cc2cn(-c3ccc(Cl)cc3)nn2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole?
The InChIKey is TXAHJZVCNFFEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6/c1-9-14-8-18(16-9)6-11-7-19(17-15-11)12-4-2-10(13)3-5-12/h2-5,7-8H,6H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole?
1-(4-chlorophenyl)-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]triazole has a molecular weight of 274.72 g/mol, XLogP of 1.87, 3 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-methyl-1,2,4-triazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).