1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole

C13H13ClN6 — CID 71970823

IUPAC1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(Cc2cn(-c3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C13H13ClN6/c1-9-15-10(2)19(17-9)7-12-8-20(18-16-12)13-5-3-11(14)4-6-13/h3-6,8H,7H2,1-2H3
InChIKeyAQLRWJVRJUSCJS-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.18
Rot. Bonds3

About 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole

1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole (PubChem CID 71970823) has the molecular formula C13H13ClN6 and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole
PubChem CID71970823
Molecular FormulaC13H13ClN6
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(Cc2cn(-c3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C13H13ClN6/c1-9-15-10(2)19(17-9)7-12-8-20(18-16-12)13-5-3-11(14)4-6-13/h3-6,8H,7H2,1-2H3
InChIKeyAQLRWJVRJUSCJS-UHFFFAOYSA-N
XLogP2.18
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole (CID 71970823) is 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole is Cc1nc(C)n(Cc2cn(-c3ccc(Cl)cc3)nn2)n1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole?
The InChIKey is AQLRWJVRJUSCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6/c1-9-15-10(2)19(17-9)7-12-8-20(18-16-12)13-5-3-11(14)4-6-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole?
1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole has a molecular weight of 288.74 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 71970823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).