4-butyl-1-ethyl-5-methyltriazole

C9H17N3 — CID 69382733

IUPAC4-butyl-1-ethyl-5-methyltriazole
SMILESCCCCc1nnn(CC)c1C
InChIInChI=1S/C9H17N3/c1-4-6-7-9-8(3)12(5-2)11-10-9/h4-7H2,1-3H3
InChIKeyVWUXQDPUTRBIHK-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.95
Rot. Bonds4

About 4-butyl-1-ethyl-5-methyltriazole

4-butyl-1-ethyl-5-methyltriazole (PubChem CID 69382733) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 4-butyl-1-ethyl-5-methyltriazole.

Molecular Properties

Compound Name4-butyl-1-ethyl-5-methyltriazole
PubChem CID69382733
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name4-butyl-1-ethyl-5-methyltriazole
SMILESCCCCc1nnn(CC)c1C
InChIInChI=1S/C9H17N3/c1-4-6-7-9-8(3)12(5-2)11-10-9/h4-7H2,1-3H3
InChIKeyVWUXQDPUTRBIHK-UHFFFAOYSA-N
XLogP1.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-ethyl-5-methyltriazole?
The IUPAC name of 4-butyl-1-ethyl-5-methyltriazole (CID 69382733) is 4-butyl-1-ethyl-5-methyltriazole.
What is the SMILES notation for 4-butyl-1-ethyl-5-methyltriazole?
The canonical SMILES for 4-butyl-1-ethyl-5-methyltriazole is CCCCc1nnn(CC)c1C.
What is the InChIKey of 4-butyl-1-ethyl-5-methyltriazole?
The InChIKey is VWUXQDPUTRBIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-6-7-9-8(3)12(5-2)11-10-9/h4-7H2,1-3H3.
What are the key properties of 4-butyl-1-ethyl-5-methyltriazole?
4-butyl-1-ethyl-5-methyltriazole has a molecular weight of 167.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-ethyl-5-methyltriazole is sourced from PubChem (CID 69382733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).