2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one

C7H13N3O — CID 136641690

IUPAC2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one
SMILESCCC(C)(C)n1nc[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-4-7(2,3)10-6(11)8-5-9-10/h5H,4H2,1-3H3,(H,8,9,11)
InChIKeyDEMDPAZMNAKARS-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.72
Rot. Bonds2

About 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one

2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one (PubChem CID 136641690) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one
PubChem CID136641690
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one
SMILESCCC(C)(C)n1nc[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-4-7(2,3)10-6(11)8-5-9-10/h5H,4H2,1-3H3,(H,8,9,11)
InChIKeyDEMDPAZMNAKARS-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one (CID 136641690) is 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one is CCC(C)(C)n1nc[nH]c1=O.
What is the InChIKey of 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one?
The InChIKey is DEMDPAZMNAKARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4-7(2,3)10-6(11)8-5-9-10/h5H,4H2,1-3H3,(H,8,9,11).
What are the key properties of 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one?
2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one has a molecular weight of 155.20 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136641690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).