propyl 1,2,4-triazole-1-carboxylate

C6H9N3O2 — CID 21059216

IUPACpropyl 1,2,4-triazole-1-carboxylate
SMILESCCCOC(=O)n1cncn1
InChIInChI=1S/C6H9N3O2/c1-2-3-11-6(10)9-5-7-4-8-9/h4-5H,2-3H2,1H3
InChIKeyWQANVNXBOGMIPM-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.67
Rot. Bonds2

About propyl 1,2,4-triazole-1-carboxylate

propyl 1,2,4-triazole-1-carboxylate (PubChem CID 21059216) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is propyl 1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Namepropyl 1,2,4-triazole-1-carboxylate
PubChem CID21059216
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namepropyl 1,2,4-triazole-1-carboxylate
SMILESCCCOC(=O)n1cncn1
InChIInChI=1S/C6H9N3O2/c1-2-3-11-6(10)9-5-7-4-8-9/h4-5H,2-3H2,1H3
InChIKeyWQANVNXBOGMIPM-UHFFFAOYSA-N
XLogP0.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of propyl 1,2,4-triazole-1-carboxylate?
The IUPAC name of propyl 1,2,4-triazole-1-carboxylate (CID 21059216) is propyl 1,2,4-triazole-1-carboxylate.
What is the SMILES notation for propyl 1,2,4-triazole-1-carboxylate?
The canonical SMILES for propyl 1,2,4-triazole-1-carboxylate is CCCOC(=O)n1cncn1.
What is the InChIKey of propyl 1,2,4-triazole-1-carboxylate?
The InChIKey is WQANVNXBOGMIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-3-11-6(10)9-5-7-4-8-9/h4-5H,2-3H2,1H3.
What are the key properties of propyl 1,2,4-triazole-1-carboxylate?
propyl 1,2,4-triazole-1-carboxylate has a molecular weight of 155.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 21059216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).