4-butyl-5-methyl-1-propyltriazole

C10H19N3 — CID 69381876

IUPAC4-butyl-5-methyl-1-propyltriazole
SMILESCCCCc1nnn(CCC)c1C
InChIInChI=1S/C10H19N3/c1-4-6-7-10-9(3)13(8-5-2)12-11-10/h4-8H2,1-3H3
InChIKeyXYPWFAXRDIEABX-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.34
Rot. Bonds5

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

4-butyl-5-methyl-1-propyltriazole (PubChem CID 69381876) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-butyl-5-methyl-1-propyltriazole.

Molecular Properties

Compound Name4-butyl-5-methyl-1-propyltriazole
PubChem CID69381876
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name4-butyl-5-methyl-1-propyltriazole
SMILESCCCCc1nnn(CCC)c1C
InChIInChI=1S/C10H19N3/c1-4-6-7-10-9(3)13(8-5-2)12-11-10/h4-8H2,1-3H3
InChIKeyXYPWFAXRDIEABX-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-methyl-1-propyltriazole?
The IUPAC name of 4-butyl-5-methyl-1-propyltriazole (CID 69381876) is 4-butyl-5-methyl-1-propyltriazole.
What is the SMILES notation for 4-butyl-5-methyl-1-propyltriazole?
The canonical SMILES for 4-butyl-5-methyl-1-propyltriazole is CCCCc1nnn(CCC)c1C.
What is the InChIKey of 4-butyl-5-methyl-1-propyltriazole?
The InChIKey is XYPWFAXRDIEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-4-6-7-10-9(3)13(8-5-2)12-11-10/h4-8H2,1-3H3.
What are the key properties of 4-butyl-5-methyl-1-propyltriazole?
4-butyl-5-methyl-1-propyltriazole has a molecular weight of 181.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-methyl-1-propyltriazole is sourced from PubChem (CID 69381876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).