1-butyl-4,5-dihydrotriazole

C6H13N3 — CID 10103184

IUPAC1-butyl-4,5-dihydrotriazole
SMILESCCCCN1CCN=N1
InChIInChI=1S/C6H13N3/c1-2-3-5-9-6-4-7-8-9/h2-6H2,1H3
InChIKeyZEJGSKVCWAOANQ-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.47
Rot. Bonds3

About 1-butyl-4,5-dihydrotriazole

1-butyl-4,5-dihydrotriazole (PubChem CID 10103184) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-butyl-4,5-dihydrotriazole.

Molecular Properties

Compound Name1-butyl-4,5-dihydrotriazole
PubChem CID10103184
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name1-butyl-4,5-dihydrotriazole
SMILESCCCCN1CCN=N1
InChIInChI=1S/C6H13N3/c1-2-3-5-9-6-4-7-8-9/h2-6H2,1H3
InChIKeyZEJGSKVCWAOANQ-UHFFFAOYSA-N
XLogP1.47
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-butyl-4,5-dihydrotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-octyl-4,5-dihydrotriazole
CID 91256370
(4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile
CID 101163533
2,5-dibutyl-3,4-dihydropyrazole
CID 19604013
2-butyl-4-[3-(2-butyl-3H-1,2,4-triazol-4-yl)propyl]-3H-1,2,4-triazole
CID 135084935
1-butylazetidine;ethane
CID 143628082
1,3-dibutyl-2-chloroimidazolidine
CID 18347940
2-butyl-1H-phthalazine
CID 10012707
1-butyl-2-ethylpyrrolidine;1-butyl-2-methylpyrrolidine;2-ethyl-1-propylpyrrolidine;2-methyl-1-propylpyrrolidine
CID 174654202
1-butylazaborinane
CID 140881588
bis[(1,3-dibutyl-1,3,2-diazaborolidin-2-yl)imino]-λ4-sulfane
CID 15361369
1,5-dipentyl-4,5-dihydrotriazole
CID 67937097
1-butyl-3-methyl-1,3-diazetidine
CID 54539532

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,5-dihydrotriazole?
The IUPAC name of 1-butyl-4,5-dihydrotriazole (CID 10103184) is 1-butyl-4,5-dihydrotriazole.
What is the SMILES notation for 1-butyl-4,5-dihydrotriazole?
The canonical SMILES for 1-butyl-4,5-dihydrotriazole is CCCCN1CCN=N1.
What is the InChIKey of 1-butyl-4,5-dihydrotriazole?
The InChIKey is ZEJGSKVCWAOANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-2-3-5-9-6-4-7-8-9/h2-6H2,1H3.
What are the key properties of 1-butyl-4,5-dihydrotriazole?
1-butyl-4,5-dihydrotriazole has a molecular weight of 127.19 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5-dihydrotriazole is sourced from PubChem (CID 10103184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).