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

C12H12Cl3N3 — CID 11522355

IUPAC4-butyl-1-(2,4,6-trichlorophenyl)triazole
SMILESCCCCc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIInChI=1S/C12H12Cl3N3/c1-2-3-4-9-7-18(17-16-9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3
InChIKeyPJWPWYMCLCQLBD-UHFFFAOYSA-N
MW304.61 g/mol
LogP4.57
Rot. Bonds4

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

4-butyl-1-(2,4,6-trichlorophenyl)triazole (PubChem CID 11522355) has the molecular formula C12H12Cl3N3 and a molecular weight of 304.61 g/mol. Its IUPAC name is 4-butyl-1-(2,4,6-trichlorophenyl)triazole.

Molecular Properties

Compound Name4-butyl-1-(2,4,6-trichlorophenyl)triazole
PubChem CID11522355
Molecular FormulaC12H12Cl3N3
Molecular Weight304.61 g/mol
Exact Mass303.01
IUPAC Name4-butyl-1-(2,4,6-trichlorophenyl)triazole
SMILESCCCCc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIInChI=1S/C12H12Cl3N3/c1-2-3-4-9-7-18(17-16-9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3
InChIKeyPJWPWYMCLCQLBD-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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2,4,6-trichlorophenyl)triazole?
The IUPAC name of 4-butyl-1-(2,4,6-trichlorophenyl)triazole (CID 11522355) is 4-butyl-1-(2,4,6-trichlorophenyl)triazole.
What is the SMILES notation for 4-butyl-1-(2,4,6-trichlorophenyl)triazole?
The canonical SMILES for 4-butyl-1-(2,4,6-trichlorophenyl)triazole is CCCCc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1.
What is the InChIKey of 4-butyl-1-(2,4,6-trichlorophenyl)triazole?
The InChIKey is PJWPWYMCLCQLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3/c1-2-3-4-9-7-18(17-16-9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3.
What are the key properties of 4-butyl-1-(2,4,6-trichlorophenyl)triazole?
4-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 4-butyl-1-(2,4,6-trichlorophenyl)triazole is sourced from PubChem (CID 11522355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).