1-butan-2-yl-1,2,4-triazole

C6H11N3 — CID 4638250

IUPAC1-butan-2-yl-1,2,4-triazole
SMILESCCC(C)n1cncn1
InChIInChI=1S/C6H11N3/c1-3-6(2)9-5-7-4-8-9/h4-6H,3H2,1-2H3
InChIKeyHOZBBTBEEKCTTO-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.25
Rot. Bonds2

About 1-butan-2-yl-1,2,4-triazole

1-butan-2-yl-1,2,4-triazole (PubChem CID 4638250) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-butan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-butan-2-yl-1,2,4-triazole
PubChem CID4638250
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name1-butan-2-yl-1,2,4-triazole
SMILESCCC(C)n1cncn1
InChIInChI=1S/C6H11N3/c1-3-6(2)9-5-7-4-8-9/h4-6H,3H2,1-2H3
InChIKeyHOZBBTBEEKCTTO-UHFFFAOYSA-N
XLogP1.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1,2,4-triazole?
The IUPAC name of 1-butan-2-yl-1,2,4-triazole (CID 4638250) is 1-butan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-butan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-butan-2-yl-1,2,4-triazole is CCC(C)n1cncn1.
What is the InChIKey of 1-butan-2-yl-1,2,4-triazole?
The InChIKey is HOZBBTBEEKCTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-3-6(2)9-5-7-4-8-9/h4-6H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-1,2,4-triazole?
1-butan-2-yl-1,2,4-triazole has a molecular weight of 125.17 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1,2,4-triazole is sourced from PubChem (CID 4638250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).