1-butyl-5-fluoro-4-methyltriazole

C7H12FN3 — CID 69383949

IUPAC1-butyl-5-fluoro-4-methyltriazole
SMILESCCCCn1nnc(C)c1F
InChIInChI=1S/C7H12FN3/c1-3-4-5-11-7(8)6(2)9-10-11/h3-5H2,1-2H3
InChIKeyCWJKOYPPEFKBSY-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.53
Rot. Bonds3

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

1-butyl-5-fluoro-4-methyltriazole (PubChem CID 69383949) has the molecular formula C7H12FN3 and a molecular weight of 157.19 g/mol. Its IUPAC name is 1-butyl-5-fluoro-4-methyltriazole.

Molecular Properties

Compound Name1-butyl-5-fluoro-4-methyltriazole
PubChem CID69383949
Molecular FormulaC7H12FN3
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name1-butyl-5-fluoro-4-methyltriazole
SMILESCCCCn1nnc(C)c1F
InChIInChI=1S/C7H12FN3/c1-3-4-5-11-7(8)6(2)9-10-11/h3-5H2,1-2H3
InChIKeyCWJKOYPPEFKBSY-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-fluoro-4-methyltriazole?
The IUPAC name of 1-butyl-5-fluoro-4-methyltriazole (CID 69383949) is 1-butyl-5-fluoro-4-methyltriazole.
What is the SMILES notation for 1-butyl-5-fluoro-4-methyltriazole?
The canonical SMILES for 1-butyl-5-fluoro-4-methyltriazole is CCCCn1nnc(C)c1F.
What is the InChIKey of 1-butyl-5-fluoro-4-methyltriazole?
The InChIKey is CWJKOYPPEFKBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3/c1-3-4-5-11-7(8)6(2)9-10-11/h3-5H2,1-2H3.
What are the key properties of 1-butyl-5-fluoro-4-methyltriazole?
1-butyl-5-fluoro-4-methyltriazole has a molecular weight of 157.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-fluoro-4-methyltriazole is sourced from PubChem (CID 69383949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).