1-propan-2-yl-1,2,4-triazole

C5H9N3 — CID 12762443

IUPAC1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cncn1
InChIInChI=1S/C5H9N3/c1-5(2)8-4-6-3-7-8/h3-5H,1-2H3
InChIKeyRDTUDLGSHURRHY-UHFFFAOYSA-N
MW111.15 g/mol
LogP0.86
Rot. Bonds1

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

1-propan-2-yl-1,2,4-triazole (PubChem CID 12762443) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-propan-2-yl-1,2,4-triazole
PubChem CID12762443
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cncn1
InChIInChI=1S/C5H9N3/c1-5(2)8-4-6-3-7-8/h3-5H,1-2H3
InChIKeyRDTUDLGSHURRHY-UHFFFAOYSA-N
XLogP0.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1-propan-2-yl-1,2,4-triazole (CID 12762443) is 1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-propan-2-yl-1,2,4-triazole is CC(C)n1cncn1.
What is the InChIKey of 1-propan-2-yl-1,2,4-triazole?
The InChIKey is RDTUDLGSHURRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c1-5(2)8-4-6-3-7-8/h3-5H,1-2H3.
What are the key properties of 1-propan-2-yl-1,2,4-triazole?
1-propan-2-yl-1,2,4-triazole has a molecular weight of 111.15 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 12762443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).