2-butan-2-yl-4-methyl-1,2,4-triazol-3-one

C7H13N3O — CID 20789953

IUPAC2-butan-2-yl-4-methyl-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(C)c1=O
InChIInChI=1S/C7H13N3O/c1-4-6(2)10-7(11)9(3)5-8-10/h5-6H,4H2,1-3H3
InChIKeyDLCXWHJKOUOKPZ-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.55
Rot. Bonds2

About 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one

2-butan-2-yl-4-methyl-1,2,4-triazol-3-one (PubChem CID 20789953) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-methyl-1,2,4-triazol-3-one
PubChem CID20789953
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name2-butan-2-yl-4-methyl-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(C)c1=O
InChIInChI=1S/C7H13N3O/c1-4-6(2)10-7(11)9(3)5-8-10/h5-6H,4H2,1-3H3
InChIKeyDLCXWHJKOUOKPZ-UHFFFAOYSA-N
XLogP0.55
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Diethyl-1,2,4-triazol-5-one
CID 59175718
5-Fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178109356
4-Methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 115774449
2-(3-Fluoropropyl)-4-methyl-1,2,4-triazol-3-one
CID 115774477
2-(2-Fluoroethyl)-4-methyl-1,2,4-triazol-3-one
CID 116626793
2-(2-Fluorobutyl)-4-methyl-1,2,4-triazol-3-one
CID 130683473
1,1-Dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate
CID 23279308
4-Ethyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 12033996
1-Ethyl-4-methyl-1H-1,2,4-triazol-5(4H)-one
CID 12033997
5-Bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one
CID 20731874
4-Cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 22973881
5-Methoxy-4-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 57884176

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one (CID 20789953) is 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one is CCC(C)n1ncn(C)c1=O.
What is the InChIKey of 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one?
The InChIKey is DLCXWHJKOUOKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4-6(2)10-7(11)9(3)5-8-10/h5-6H,4H2,1-3H3.
What are the key properties of 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one?
2-butan-2-yl-4-methyl-1,2,4-triazol-3-one has a molecular weight of 155.20 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20789953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).