1-butyl-4-ethyl-5-methyltriazole

C9H17N3 — CID 69384801

IUPAC1-butyl-4-ethyl-5-methyltriazole
SMILESCCCCn1nnc(CC)c1C
InChIInChI=1S/C9H17N3/c1-4-6-7-12-8(3)9(5-2)10-11-12/h4-7H2,1-3H3
InChIKeySCCOHAXENPDHPL-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.95
Rot. Bonds4

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

1-butyl-4-ethyl-5-methyltriazole (PubChem CID 69384801) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-butyl-4-ethyl-5-methyltriazole.

Molecular Properties

Compound Name1-butyl-4-ethyl-5-methyltriazole
PubChem CID69384801
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-butyl-4-ethyl-5-methyltriazole
SMILESCCCCn1nnc(CC)c1C
InChIInChI=1S/C9H17N3/c1-4-6-7-12-8(3)9(5-2)10-11-12/h4-7H2,1-3H3
InChIKeySCCOHAXENPDHPL-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 1-butyl-4-ethyl-5-methyltriazole?
The IUPAC name of 1-butyl-4-ethyl-5-methyltriazole (CID 69384801) is 1-butyl-4-ethyl-5-methyltriazole.
What is the SMILES notation for 1-butyl-4-ethyl-5-methyltriazole?
The canonical SMILES for 1-butyl-4-ethyl-5-methyltriazole is CCCCn1nnc(CC)c1C.
What is the InChIKey of 1-butyl-4-ethyl-5-methyltriazole?
The InChIKey is SCCOHAXENPDHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-6-7-12-8(3)9(5-2)10-11-12/h4-7H2,1-3H3.
What are the key properties of 1-butyl-4-ethyl-5-methyltriazole?
1-butyl-4-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 1-butyl-4-ethyl-5-methyltriazole is sourced from PubChem (CID 69384801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).