4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole

C9H19N3 — CID 69381874

IUPAC4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole
SMILESCCCCN1C=NN(C)C1CC
InChIInChI=1S/C9H19N3/c1-4-6-7-12-8-10-11(3)9(12)5-2/h8-9H,4-7H2,1-3H3
InChIKeyQMLCHYWSPCTPHI-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.71
Rot. Bonds4

About 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole

4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole (PubChem CID 69381874) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole
PubChem CID69381874
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole
SMILESCCCCN1C=NN(C)C1CC
InChIInChI=1S/C9H19N3/c1-4-6-7-12-8-10-11(3)9(12)5-2/h8-9H,4-7H2,1-3H3
InChIKeyQMLCHYWSPCTPHI-UHFFFAOYSA-N
XLogP1.71
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2-methyl-3-propyl-3H-1,2,4-triazole
CID 69388585
4-butyl-2-propan-2-yl-3-propyl-3H-1,2,4-triazole
CID 69385016
1-butyl-2-ethyl-3-pentadecyl-2H-imidazole
CID 69389981
1-butyl-2-ethyl-3-hexyl-2H-imidazole
CID 69393295
2-butyl-3-ethyl-4-propan-2-yl-3H-1,2,4-triazole
CID 69387208
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
2-ethyl-1-hexadecyl-3-pentadecyl-2H-imidazole
CID 69392466
2-ethyl-1-heptyl-3-octadecyl-2H-imidazole
CID 69388270
2-ethyl-1-hexyl-3-pentadecyl-2H-imidazole
CID 69392641
2-ethyl-1-nonadecyl-3-tridecyl-2H-imidazole
CID 69389494
1-dodecyl-2-ethyl-3-pentyl-2H-imidazole
CID 69391926
2-ethyl-1-heptadecyl-3-pentyl-2H-imidazole
CID 69392894

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole?
The IUPAC name of 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole (CID 69381874) is 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole is CCCCN1C=NN(C)C1CC.
What is the InChIKey of 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole?
The InChIKey is QMLCHYWSPCTPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3/c1-4-6-7-12-8-10-11(3)9(12)5-2/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole?
4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole has a molecular weight of 169.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole is sourced from PubChem (CID 69381874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).