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

C6H9N3O2 — CID 140947581

IUPACpropan-2-yl 1,2,4-triazole-1-carboxylate
SMILESCC(C)OC(=O)n1cncn1
InChIInChI=1S/C6H9N3O2/c1-5(2)11-6(10)9-4-7-3-8-9/h3-5H,1-2H3
InChIKeyJOPFKTCDAINRTO-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.67
Rot. Bonds1

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

propan-2-yl 1,2,4-triazole-1-carboxylate (PubChem CID 140947581) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is propan-2-yl 1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,2,4-triazole-1-carboxylate
PubChem CID140947581
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namepropan-2-yl 1,2,4-triazole-1-carboxylate
SMILESCC(C)OC(=O)n1cncn1
InChIInChI=1S/C6H9N3O2/c1-5(2)11-6(10)9-4-7-3-8-9/h3-5H,1-2H3
InChIKeyJOPFKTCDAINRTO-UHFFFAOYSA-N
XLogP0.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 1,2,4-triazole-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,2,4-triazole-1-carboxylate?
The IUPAC name of propan-2-yl 1,2,4-triazole-1-carboxylate (CID 140947581) is propan-2-yl 1,2,4-triazole-1-carboxylate.
What is the SMILES notation for propan-2-yl 1,2,4-triazole-1-carboxylate?
The canonical SMILES for propan-2-yl 1,2,4-triazole-1-carboxylate is CC(C)OC(=O)n1cncn1.
What is the InChIKey of propan-2-yl 1,2,4-triazole-1-carboxylate?
The InChIKey is JOPFKTCDAINRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-5(2)11-6(10)9-4-7-3-8-9/h3-5H,1-2H3.
What are the key properties of propan-2-yl 1,2,4-triazole-1-carboxylate?
propan-2-yl 1,2,4-triazole-1-carboxylate has a molecular weight of 155.16 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 140947581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).