4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one

C9H17N3O — CID 59175719

IUPAC4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one
SMILESCCn1ncn(CC(C)(C)C)c1=O
InChIInChI=1S/C9H17N3O/c1-5-12-8(13)11(7-10-12)6-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyILWUYZHIGYYGJO-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.11
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one

4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one (PubChem CID 59175719) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one
PubChem CID59175719
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one
SMILESCCn1ncn(CC(C)(C)C)c1=O
InChIInChI=1S/C9H17N3O/c1-5-12-8(13)11(7-10-12)6-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyILWUYZHIGYYGJO-UHFFFAOYSA-N
XLogP1.11
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one (CID 59175719) is 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one is CCn1ncn(CC(C)(C)C)c1=O.
What is the InChIKey of 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one?
The InChIKey is ILWUYZHIGYYGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-5-12-8(13)11(7-10-12)6-9(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one?
4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 59175719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).