5-fluoro-4-(2-methylpropyl)-1-propyltriazole

C9H16FN3 — CID 69381953

IUPAC5-fluoro-4-(2-methylpropyl)-1-propyltriazole
SMILESCCCn1nnc(CC(C)C)c1F
InChIInChI=1S/C9H16FN3/c1-4-5-13-9(10)8(11-12-13)6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyYXSOBUIEKDCORO-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.03
Rot. Bonds4

About 5-fluoro-4-(2-methylpropyl)-1-propyltriazole

5-fluoro-4-(2-methylpropyl)-1-propyltriazole (PubChem CID 69381953) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-fluoro-4-(2-methylpropyl)-1-propyltriazole.

Molecular Properties

Compound Name5-fluoro-4-(2-methylpropyl)-1-propyltriazole
PubChem CID69381953
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name5-fluoro-4-(2-methylpropyl)-1-propyltriazole
SMILESCCCn1nnc(CC(C)C)c1F
InChIInChI=1S/C9H16FN3/c1-4-5-13-9(10)8(11-12-13)6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyYXSOBUIEKDCORO-UHFFFAOYSA-N
XLogP2.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(2-methylpropyl)-1-propyltriazole?
The IUPAC name of 5-fluoro-4-(2-methylpropyl)-1-propyltriazole (CID 69381953) is 5-fluoro-4-(2-methylpropyl)-1-propyltriazole.
What is the SMILES notation for 5-fluoro-4-(2-methylpropyl)-1-propyltriazole?
The canonical SMILES for 5-fluoro-4-(2-methylpropyl)-1-propyltriazole is CCCn1nnc(CC(C)C)c1F.
What is the InChIKey of 5-fluoro-4-(2-methylpropyl)-1-propyltriazole?
The InChIKey is YXSOBUIEKDCORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-4-5-13-9(10)8(11-12-13)6-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 5-fluoro-4-(2-methylpropyl)-1-propyltriazole?
5-fluoro-4-(2-methylpropyl)-1-propyltriazole has a molecular weight of 185.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(2-methylpropyl)-1-propyltriazole is sourced from PubChem (CID 69381953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).