4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one

C9H17N3O — CID 174254869

IUPAC4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(C)C)c(=O)n1C
InChIInChI=1S/C9H17N3O/c1-6(2)8-10-12(7(3)4)9(13)11(8)5/h6-7H,1-5H3
InChIKeyRDUFJJHEYGWRQC-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.29
Rot. Bonds2

About 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one

4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 174254869) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID174254869
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(C)C)c(=O)n1C
InChIInChI=1S/C9H17N3O/c1-6(2)8-10-12(7(3)4)9(13)11(8)5/h6-7H,1-5H3
InChIKeyRDUFJJHEYGWRQC-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
2-Tert-butyl-5-(fluoromethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708138
2-(2,2-Difluoroethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773895
4,5-Di(propan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 176773930
2-Tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
CID 91660395
2,4-Dimethyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 18338552
2,4,5-Tri(propan-2-yl)-1,2,4-triazol-3-one
CID 20577288
4,5-Dicyclopropyl-2-ethyl-1,2,4-triazol-3-one
CID 20731862
5-Cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one
CID 20731876
2,5-Diethyl-4-methyl-1,2,4-triazol-3-one
CID 20818625

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 174254869) is 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(C(C)C)c(=O)n1C.
What is the InChIKey of 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is RDUFJJHEYGWRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(2)8-10-12(7(3)4)9(13)11(8)5/h6-7H,1-5H3.
What are the key properties of 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one?
4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 174254869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).