4-butyl-5-fluoro-1-methyltriazole

C7H12FN3 — CID 69381966

IUPAC4-butyl-5-fluoro-1-methyltriazole
SMILESCCCCc1nnn(C)c1F
InChIInChI=1S/C7H12FN3/c1-3-4-5-6-7(8)11(2)10-9-6/h3-5H2,1-2H3
InChIKeyZWLNNEWPFFEREE-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.30
Rot. Bonds3

About 4-butyl-5-fluoro-1-methyltriazole

4-butyl-5-fluoro-1-methyltriazole (PubChem CID 69381966) has the molecular formula C7H12FN3 and a molecular weight of 157.19 g/mol. Its IUPAC name is 4-butyl-5-fluoro-1-methyltriazole.

Molecular Properties

Compound Name4-butyl-5-fluoro-1-methyltriazole
PubChem CID69381966
Molecular FormulaC7H12FN3
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name4-butyl-5-fluoro-1-methyltriazole
SMILESCCCCc1nnn(C)c1F
InChIInChI=1S/C7H12FN3/c1-3-4-5-6-7(8)11(2)10-9-6/h3-5H2,1-2H3
InChIKeyZWLNNEWPFFEREE-UHFFFAOYSA-N
XLogP1.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butyl-5-fluoro-1-methyltriazole with MolForge

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

Launch Full Analysis

Related Compounds

4-Butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole
CID 11559639
4-Butyl-5-iodo-1-(2,2,2-trifluoroethyl)triazole
CID 12168621
1-Ethyl-4-fluoro-5-(2-methylpropyl)triazole
CID 69381558
4-Fluoro-1-propan-2-yl-5-propyltriazole
CID 69381889
5-Fluoro-4-(2-methylpropyl)-1-propyltriazole
CID 69381953
4-Butyl-5-fluoro-1-hexyltriazole
CID 69382035
5-Fluoro-1-hexyl-4-propan-2-yltriazole
CID 69382085
4-Butyl-1-ethyl-5-(trifluoromethyl)triazole
CID 69382211
5-Butyl-1-ethyl-4-(trifluoromethyl)triazole
CID 69382246
5-Fluoro-1-methyl-4-(2-methylpropyl)triazole
CID 69382283
5-Butyl-1-methyl-4-(trifluoromethyl)triazole
CID 69382442
4-Ethyl-5-fluoro-1-methyltriazole
CID 69382500

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-fluoro-1-methyltriazole?
The IUPAC name of 4-butyl-5-fluoro-1-methyltriazole (CID 69381966) is 4-butyl-5-fluoro-1-methyltriazole.
What is the SMILES notation for 4-butyl-5-fluoro-1-methyltriazole?
The canonical SMILES for 4-butyl-5-fluoro-1-methyltriazole is CCCCc1nnn(C)c1F.
What is the InChIKey of 4-butyl-5-fluoro-1-methyltriazole?
The InChIKey is ZWLNNEWPFFEREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3/c1-3-4-5-6-7(8)11(2)10-9-6/h3-5H2,1-2H3.
What are the key properties of 4-butyl-5-fluoro-1-methyltriazole?
4-butyl-5-fluoro-1-methyltriazole has a molecular weight of 157.19 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-fluoro-1-methyltriazole is sourced from PubChem (CID 69381966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).