3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

C7H13N3O — CID 135772730

IUPAC3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)C(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H13N3O/c1-4(2)5(3)6-8-7(11)10-9-6/h4-5H,1-3H3,(H2,8,9,10,11)
InChIKeyQQZHWVZDXAIGPR-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.86
Rot. Bonds2

About 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135772730) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135772730
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)C(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H13N3O/c1-4(2)5(3)6-8-7(11)10-9-6/h4-5H,1-3H3,(H2,8,9,10,11)
InChIKeyQQZHWVZDXAIGPR-UHFFFAOYSA-N
XLogP0.86
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
3-Ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 135489810
3-(tert-butyl)-1H-1,2,4-triazol-5(4H)-one
CID 135736966
4-amino-3-(2-methylpropyl)-1H-1,2,4-triazol-5-one
CID 15010383
3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135708778
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
3-Butan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 136067163
3-neopentyl-1H-1,2,4-triazol-5(4H)-one
CID 136067190
3-(tert-pentyl)-1H-1,2,4-triazol-5(4H)-one
CID 136088128
3-(3,3-Dimethylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136102018

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135772730) is 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is CC(C)C(C)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is QQZHWVZDXAIGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4(2)5(3)6-8-7(11)10-9-6/h4-5H,1-3H3,(H2,8,9,10,11).
What are the key properties of 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135772730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).