5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one

C8H13N3O — CID 20731876

IUPAC5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(C2CC2)n(C)c1=O
InChIInChI=1S/C8H13N3O/c1-3-11-8(12)10(2)7(9-11)6-4-5-6/h6H,3-5H2,1-2H3
InChIKeyAZXFHKOOOZRRQT-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.48
Rot. Bonds2

About 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one

5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one (PubChem CID 20731876) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one
PubChem CID20731876
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(C2CC2)n(C)c1=O
InChIInChI=1S/C8H13N3O/c1-3-11-8(12)10(2)7(9-11)6-4-5-6/h6H,3-5H2,1-2H3
InChIKeyAZXFHKOOOZRRQT-UHFFFAOYSA-N
XLogP0.48
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one (CID 20731876) is 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one is CCn1nc(C2CC2)n(C)c1=O.
What is the InChIKey of 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one?
The InChIKey is AZXFHKOOOZRRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-3-11-8(12)10(2)7(9-11)6-4-5-6/h6H,3-5H2,1-2H3.
What are the key properties of 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one?
5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20731876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).