5-butyl-1-(2,4,6-trichlorophenyl)triazole

C12H12Cl3N3 — CID 11681054

IUPAC5-butyl-1-(2,4,6-trichlorophenyl)triazole
SMILESCCCCc1cnnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3N3/c1-2-3-4-9-7-16-17-18(9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3
InChIKeyKWCDETUHFZCWEV-UHFFFAOYSA-N
MW304.61 g/mol
LogP4.57
Rot. Bonds4

About 5-butyl-1-(2,4,6-trichlorophenyl)triazole

5-butyl-1-(2,4,6-trichlorophenyl)triazole (PubChem CID 11681054) has the molecular formula C12H12Cl3N3 and a molecular weight of 304.61 g/mol. Its IUPAC name is 5-butyl-1-(2,4,6-trichlorophenyl)triazole.

Molecular Properties

Compound Name5-butyl-1-(2,4,6-trichlorophenyl)triazole
PubChem CID11681054
Molecular FormulaC12H12Cl3N3
Molecular Weight304.61 g/mol
Exact Mass303.01
IUPAC Name5-butyl-1-(2,4,6-trichlorophenyl)triazole
SMILESCCCCc1cnnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3N3/c1-2-3-4-9-7-16-17-18(9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3
InChIKeyKWCDETUHFZCWEV-UHFFFAOYSA-N
XLogP4.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-butyl-1-(2,4,6-trichlorophenyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2,4,6-trichlorophenyl)triazole?
The IUPAC name of 5-butyl-1-(2,4,6-trichlorophenyl)triazole (CID 11681054) is 5-butyl-1-(2,4,6-trichlorophenyl)triazole.
What is the SMILES notation for 5-butyl-1-(2,4,6-trichlorophenyl)triazole?
The canonical SMILES for 5-butyl-1-(2,4,6-trichlorophenyl)triazole is CCCCc1cnnn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 5-butyl-1-(2,4,6-trichlorophenyl)triazole?
The InChIKey is KWCDETUHFZCWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3/c1-2-3-4-9-7-16-17-18(9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3.
What are the key properties of 5-butyl-1-(2,4,6-trichlorophenyl)triazole?
5-butyl-1-(2,4,6-trichlorophenyl)triazole has a molecular weight of 304.61 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2,4,6-trichlorophenyl)triazole is sourced from PubChem (CID 11681054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).