5-butyl-1-methyl-4-(trifluoromethyl)triazole

C8H12F3N3 — CID 69382442

IUPAC5-butyl-1-methyl-4-(trifluoromethyl)triazole
SMILESCCCCc1c(C(F)(F)F)nnn1C
InChIInChI=1S/C8H12F3N3/c1-3-4-5-6-7(8(9,10)11)12-13-14(6)2/h3-5H2,1-2H3
InChIKeyXIHOIQUQRMBQSM-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.18
Rot. Bonds3

About 5-butyl-1-methyl-4-(trifluoromethyl)triazole

5-butyl-1-methyl-4-(trifluoromethyl)triazole (PubChem CID 69382442) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 5-butyl-1-methyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-butyl-1-methyl-4-(trifluoromethyl)triazole
PubChem CID69382442
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name5-butyl-1-methyl-4-(trifluoromethyl)triazole
SMILESCCCCc1c(C(F)(F)F)nnn1C
InChIInChI=1S/C8H12F3N3/c1-3-4-5-6-7(8(9,10)11)12-13-14(6)2/h3-5H2,1-2H3
InChIKeyXIHOIQUQRMBQSM-UHFFFAOYSA-N
XLogP2.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-methyl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-butyl-1-methyl-4-(trifluoromethyl)triazole (CID 69382442) is 5-butyl-1-methyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-butyl-1-methyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-butyl-1-methyl-4-(trifluoromethyl)triazole is CCCCc1c(C(F)(F)F)nnn1C.
What is the InChIKey of 5-butyl-1-methyl-4-(trifluoromethyl)triazole?
The InChIKey is XIHOIQUQRMBQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-3-4-5-6-7(8(9,10)11)12-13-14(6)2/h3-5H2,1-2H3.
What are the key properties of 5-butyl-1-methyl-4-(trifluoromethyl)triazole?
5-butyl-1-methyl-4-(trifluoromethyl)triazole has a molecular weight of 207.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-methyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69382442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).