4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole

C13H12Cl2F3N3 — CID 11602498

IUPAC4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
SMILESCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C13H12Cl2F3N3/c1-2-3-4-9-7-21(20-19-9)12-10(14)5-8(6-11(12)15)13(16,17)18/h5-7H,2-4H2,1H3
InChIKeyXORHKQBNMFEJKZ-UHFFFAOYSA-N
MW338.16 g/mol
LogP4.94
Rot. Bonds4

About 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole

4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole (PubChem CID 11602498) has the molecular formula C13H12Cl2F3N3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
PubChem CID11602498
Molecular FormulaC13H12Cl2F3N3
Molecular Weight338.16 g/mol
Exact Mass337.04
IUPAC Name4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
SMILESCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C13H12Cl2F3N3/c1-2-3-4-9-7-21(20-19-9)12-10(14)5-8(6-11(12)15)13(16,17)18/h5-7H,2-4H2,1H3
InChIKeyXORHKQBNMFEJKZ-UHFFFAOYSA-N
XLogP4.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole (CID 11602498) is 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole is CCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1.
What is the InChIKey of 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole?
The InChIKey is XORHKQBNMFEJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3N3/c1-2-3-4-9-7-21(20-19-9)12-10(14)5-8(6-11(12)15)13(16,17)18/h5-7H,2-4H2,1H3.
What are the key properties of 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole?
4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole has a molecular weight of 338.16 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 11602498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).