5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one

C7H13N3O — CID 135733695

IUPAC5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-7(2,3)5-8-6(11)10(4)9-5/h1-4H3,(H,8,9,11)
InChIKeyDREGHRQFMNYCRA-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.41
Rot. Bonds

About 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one

5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135733695) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID135733695
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-7(2,3)5-8-6(11)10(4)9-5/h1-4H3,(H,8,9,11)
InChIKeyDREGHRQFMNYCRA-UHFFFAOYSA-N
XLogP0.41
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(tert-butyl)-1H-1,2,4-triazol-5(4H)-one
CID 135736966
5-ethyl-2-methyl-4H-1,2,4-triazol-3-one
CID 136313162
5-Tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one
CID 59305273
3-tert-butyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 59733940
3-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 136057924
3-tert-butyl-1-N-methylcarbamoyl-5-hydroxy-1,2,4-triazole
CID 136102945
3-tert-Butyl-N,N-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide
CID 136144408
2-methyl-5-(2-methylpropyl)-4H-1,2,4-triazol-3-one
CID 136152900
5-butan-2-yl-2-methyl-4H-1,2,4-triazol-3-one
CID 136433626
2,5-diethyl-4H-1,2,4-triazol-3-one
CID 136474511
2,5-dimethyl-4H-1,2,4-triazol-3-one;ethane
CID 141787205
2-methyl-5-propyl-4H-1,2,4-triazol-3-one
CID 148778116

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one (CID 135733695) is 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(C(C)(C)C)[nH]c1=O.
What is the InChIKey of 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is DREGHRQFMNYCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-7(2,3)5-8-6(11)10(4)9-5/h1-4H3,(H,8,9,11).
What are the key properties of 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one?
5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 155.20 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135733695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).