3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one

C6H11N3O — CID 135736966

IUPAC3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N3O/c1-6(2,3)4-7-5(10)9-8-4/h1-3H3,(H2,7,8,9,10)
InChIKeyOKQNZAYRTHMWOM-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.40
Rot. Bonds

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

3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135736966) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135736966
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N3O/c1-6(2,3)4-7-5(10)9-8-4/h1-3H3,(H2,7,8,9,10)
InChIKeyOKQNZAYRTHMWOM-UHFFFAOYSA-N
XLogP0.40
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one
CID 10866435
3-propyl-1H-1,2,4-triazol-5(4H)-one
CID 135449528
5-Isobutyl-1,2-dihydro-[1,2,4]triazol-3-one
CID 135449536
4-amino-3-ethyl-1H-1,2,4-triazol-5-one
CID 384491
3-Ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 135489810
4-amino-5-tert-butyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 14653412
3-tert-butyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 59733940
3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135708778
5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one
CID 135733695
3-(3-Methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135772730
3-(1-methylcyclopropyl)-1H-1,2,4-triazol-5(4H)-one
CID 135987464
3-Butyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136038666

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one (CID 135736966) is 3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is OKQNZAYRTHMWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-6(2,3)4-7-5(10)9-8-4/h1-3H3,(H2,7,8,9,10).
What are the key properties of 3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one?
3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 141.17 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135736966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).