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

C13H22N6O2 — CID 91432217

IUPAC4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(C)n(C2CC2)c1=O.CCn1ncn(C)c1=O
InChIInChI=1S/C8H13N3O.C5H9N3O/c1-3-10-8(12)11(6(2)9-10)7-4-5-7;1-3-8-5(9)7(2)4-6-8/h7H,3-5H2,1-2H3;4H,3H2,1-2H3
InChIKeyNEIJCEDXLRVRLI-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.31
Rot. Bonds3

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

4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one (PubChem CID 91432217) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one
PubChem CID91432217
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(C)n(C2CC2)c1=O.CCn1ncn(C)c1=O
InChIInChI=1S/C8H13N3O.C5H9N3O/c1-3-10-8(12)11(6(2)9-10)7-4-5-7;1-3-8-5(9)7(2)4-6-8/h7H,3-5H2,1-2H3;4H,3H2,1-2H3
InChIKeyNEIJCEDXLRVRLI-UHFFFAOYSA-N
XLogP0.31
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one (CID 91432217) is 4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one is CCn1nc(C)n(C2CC2)c1=O.CCn1ncn(C)c1=O.
What is the InChIKey of 4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one?
The InChIKey is NEIJCEDXLRVRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O.C5H9N3O/c1-3-10-8(12)11(6(2)9-10)7-4-5-7;1-3-8-5(9)7(2)4-6-8/h7H,3-5H2,1-2H3;4H,3H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one?
4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one has a molecular weight of 294.36 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 91432217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).