4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one

C7H13N3O — CID 126953827

IUPAC4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)Cc1n[nH]c(=O)n1C
InChIInChI=1S/C7H13N3O/c1-5(2)4-6-8-9-7(11)10(6)3/h5H,4H2,1-3H3,(H,9,11)
InChIKeyVRVVBAJPDALGKK-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.31
Rot. Bonds2

About 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one

4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one (PubChem CID 126953827) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one
PubChem CID126953827
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)Cc1n[nH]c(=O)n1C
InChIInChI=1S/C7H13N3O/c1-5(2)4-6-8-9-7(11)10(6)3/h5H,4H2,1-3H3,(H,9,11)
InChIKeyVRVVBAJPDALGKK-UHFFFAOYSA-N
XLogP0.31
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Isobutyl-1,2-dihydro-[1,2,4]triazol-3-one
CID 135449536
4,5-diethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 104346
3-cyclopropyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 129980768
3-ethyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235072
4-methyl-3-propyl-1H-1,2,4-triazol-5-one
CID 12235073
2,4-Dimethyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 18338552
4-Ethyl-3-isopropyl-1H-1,2,4-triazol-5(4H)-one
CID 45095975
3,4-Diisopropyl-1H-1,2,4-triazol-5(4H)-one
CID 45096452
4-(2-methylpropyl)-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 57900191
3-cyclopropyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 57927625
3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 58460115
3-tert-butyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 59733940

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one (CID 126953827) is 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one is CC(C)Cc1n[nH]c(=O)n1C.
What is the InChIKey of 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VRVVBAJPDALGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-5(2)4-6-8-9-7(11)10(6)3/h5H,4H2,1-3H3,(H,9,11).
What are the key properties of 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one?
4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126953827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).