2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one

C7H13N3O — CID 18338552

IUPAC2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C)c(=O)n1C
InChIInChI=1S/C7H13N3O/c1-5(2)6-8-10(4)7(11)9(6)3/h5H,1-4H3
InChIKeyZNRHDIPTXSKOIO-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.24
Rot. Bonds1

About 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one

2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 18338552) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one
PubChem CID18338552
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C)c(=O)n1C
InChIInChI=1S/C7H13N3O/c1-5(2)6-8-10(4)7(11)9(6)3/h5H,1-4H3
InChIKeyZNRHDIPTXSKOIO-UHFFFAOYSA-N
XLogP0.24
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one (CID 18338552) is 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one is CC(C)c1nn(C)c(=O)n1C.
What is the InChIKey of 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is ZNRHDIPTXSKOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-5(2)6-8-10(4)7(11)9(6)3/h5H,1-4H3.
What are the key properties of 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one?
2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 155.20 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 18338552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).