5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C9H17N3O2 — CID 178108825

IUPAC5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(O)Cc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C9H17N3O2/c1-6(2)12-8(5-7(3)13)10-11(4)9(12)14/h6-7,13H,5H2,1-4H3
InChIKeyJFJZZHOVWYLZHT-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.09
Rot. Bonds3

About 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 178108825) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID178108825
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(O)Cc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C9H17N3O2/c1-6(2)12-8(5-7(3)13)10-11(4)9(12)14/h6-7,13H,5H2,1-4H3
InChIKeyJFJZZHOVWYLZHT-UHFFFAOYSA-N
XLogP0.09
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-Difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773921
4-Ethyl-5-(3-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 57927423
Ethane;5-ethyl-4-(1-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 141816860
2-(3-Hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773804
2-(2-Hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773834
Ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 178109069
5-(2-Hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 178109070
N-[(Z)-N-(dimethylamino)-C-(2-hydroxypropyl)carbonimidoyl]-N-propan-2-ylformamide
CID 178109372
4-[(2R)-butan-2-yl]-5-(2-hydroxypropyl)-2-methyl-3H-1,2,4-triazol-3-ol
CID 178164367
4-Ethyl-5-(2-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 178164905
5-(2-Hydroxypropyl)-2-methyl-4-(1-sulfanylethyl)-1,2,4-triazol-3-one
CID 178813926
2-(3-Hydroxybutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935616

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 178108825) is 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(O)Cc1nn(C)c(=O)n1C(C)C.
What is the InChIKey of 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is JFJZZHOVWYLZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-6(2)12-8(5-7(3)13)10-11(4)9(12)14/h6-7,13H,5H2,1-4H3.
What are the key properties of 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 178108825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).