1-butyl-1,2,4-triazole

C6H11N3 — CID 22460

IUPAC1-butyl-1,2,4-triazole
SMILESCCCCn1cncn1
InChIInChI=1S/C6H11N3/c1-2-3-4-9-6-7-5-8-9/h5-6H,2-4H2,1H3
InChIKeyNSGZEKTXHYHICN-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.08
Rot. Bonds3

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

1-butyl-1,2,4-triazole (PubChem CID 22460) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-butyl-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-1,2,4-triazole
PubChem CID22460
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name1-butyl-1,2,4-triazole
SMILESCCCCn1cncn1
InChIInChI=1S/C6H11N3/c1-2-3-4-9-6-7-5-8-9/h5-6H,2-4H2,1H3
InChIKeyNSGZEKTXHYHICN-UHFFFAOYSA-N
XLogP1.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Triazbutil
CID 27760
1H-1,2,4-Triazole-1-propanamine
CID 4379682
1-(propan-2-yl)-1H-1,2,4-triazole
CID 12762443
3-(1H-1,2,4-Triazol-1-yl)propanenitrile
CID 13271094
2-(1H-1,2,4-triazol-1-yl)acetonitrile
CID 2764838
1-Dodecyl-1H-1,2,4-triazole
CID 13020081
1H-1,2,4-Triazol-3-amine, 1-propyl-
CID 143566
1-Octyl-1,2,4-triazole
CID 4420134
1-pentyl-1H-1,2,4-triazole
CID 14267422
4-Ethyl-4H-1,2,4-triazole
CID 566284
1H-1,2,4-Triazole, 1-(2-dimethylaminoethyl)-
CID 3039953
1-tert-butyl-1H-1,2,4-triazole
CID 498453

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2,4-triazole?
The IUPAC name of 1-butyl-1,2,4-triazole (CID 22460) is 1-butyl-1,2,4-triazole.
What is the SMILES notation for 1-butyl-1,2,4-triazole?
The canonical SMILES for 1-butyl-1,2,4-triazole is CCCCn1cncn1.
What is the InChIKey of 1-butyl-1,2,4-triazole?
The InChIKey is NSGZEKTXHYHICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-2-3-4-9-6-7-5-8-9/h5-6H,2-4H2,1H3.
What are the key properties of 1-butyl-1,2,4-triazole?
1-butyl-1,2,4-triazole has a molecular weight of 125.17 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2,4-triazole is sourced from PubChem (CID 22460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).