5-butyl-1-methyl-4-propyltriazole

C10H19N3 — CID 69382712

IUPAC5-butyl-1-methyl-4-propyltriazole
SMILESCCCCc1c(CCC)nnn1C
InChIInChI=1S/C10H19N3/c1-4-6-8-10-9(7-5-2)11-12-13(10)3/h4-8H2,1-3H3
InChIKeyQHBZCUQJPKVION-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.11
Rot. Bonds5

About 5-butyl-1-methyl-4-propyltriazole

5-butyl-1-methyl-4-propyltriazole (PubChem CID 69382712) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 5-butyl-1-methyl-4-propyltriazole.

Molecular Properties

Compound Name5-butyl-1-methyl-4-propyltriazole
PubChem CID69382712
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name5-butyl-1-methyl-4-propyltriazole
SMILESCCCCc1c(CCC)nnn1C
InChIInChI=1S/C10H19N3/c1-4-6-8-10-9(7-5-2)11-12-13(10)3/h4-8H2,1-3H3
InChIKeyQHBZCUQJPKVION-UHFFFAOYSA-N
XLogP2.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.11
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-propyltriazole?
The IUPAC name of 5-butyl-1-methyl-4-propyltriazole (CID 69382712) is 5-butyl-1-methyl-4-propyltriazole.
What is the SMILES notation for 5-butyl-1-methyl-4-propyltriazole?
The canonical SMILES for 5-butyl-1-methyl-4-propyltriazole is CCCCc1c(CCC)nnn1C.
What is the InChIKey of 5-butyl-1-methyl-4-propyltriazole?
The InChIKey is QHBZCUQJPKVION-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-4-6-8-10-9(7-5-2)11-12-13(10)3/h4-8H2,1-3H3.
What are the key properties of 5-butyl-1-methyl-4-propyltriazole?
5-butyl-1-methyl-4-propyltriazole has a molecular weight of 181.28 g/mol, XLogP of 2.11, 5 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-propyltriazole is sourced from PubChem (CID 69382712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).