1-butyl-5-hexyl-1,2,4-triazole

C12H23N3 — CID 3709064

IUPAC1-butyl-5-hexyl-1,2,4-triazole
SMILESCCCCCCc1ncnn1CCCC
InChIInChI=1S/C12H23N3/c1-3-5-7-8-9-12-13-11-14-15(12)10-6-4-2/h11H,3-10H2,1-2H3
InChIKeyAVHUAPMJTFWYME-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.20
Rot. Bonds8

About 1-butyl-5-hexyl-1,2,4-triazole

1-butyl-5-hexyl-1,2,4-triazole (PubChem CID 3709064) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1-butyl-5-hexyl-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-5-hexyl-1,2,4-triazole
PubChem CID3709064
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1-butyl-5-hexyl-1,2,4-triazole
SMILESCCCCCCc1ncnn1CCCC
InChIInChI=1S/C12H23N3/c1-3-5-7-8-9-12-13-11-14-15(12)10-6-4-2/h11H,3-10H2,1-2H3
InChIKeyAVHUAPMJTFWYME-UHFFFAOYSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5H,6H,7H,8H-(1,2,4)triazolo(1,5-a)pyridine
CID 15496061
Hexazole
CID 3083863
6,7,8,9-Tetrahydro-5H-(1,2,4)triazolo(1,5-a)azepine
CID 15496062
(2S)-2-(2-cyclohexyl-1,2,4-triazol-3-yl)-1-methylazepane
CID 129619997
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094
1-(2-Fluoroethyl)-3-heptyl-1,2,4-triazole
CID 21869096
3-Decyl-1-(2-fluoroethyl)-1,2,4-triazole
CID 21869107
3-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 21869109
1-Butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole
CID 54455565
3-Decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
CID 69050322
1-(3-Fluoropropyl)-5-methyl-1,2,4-triazole
CID 157031651
1-(3-Fluoropropyl)-5-propan-2-yl-1,2,4-triazole
CID 166500647

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-hexyl-1,2,4-triazole?
The IUPAC name of 1-butyl-5-hexyl-1,2,4-triazole (CID 3709064) is 1-butyl-5-hexyl-1,2,4-triazole.
What is the SMILES notation for 1-butyl-5-hexyl-1,2,4-triazole?
The canonical SMILES for 1-butyl-5-hexyl-1,2,4-triazole is CCCCCCc1ncnn1CCCC.
What is the InChIKey of 1-butyl-5-hexyl-1,2,4-triazole?
The InChIKey is AVHUAPMJTFWYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-3-5-7-8-9-12-13-11-14-15(12)10-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 1-butyl-5-hexyl-1,2,4-triazole?
1-butyl-5-hexyl-1,2,4-triazole has a molecular weight of 209.34 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-hexyl-1,2,4-triazole is sourced from PubChem (CID 3709064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).