5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one

C7H13N3O2 — CID 178109070

IUPAC5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCC(O)Cc1nn(C)c(=O)n1C
InChIInChI=1S/C7H13N3O2/c1-5(11)4-6-8-10(3)7(12)9(6)2/h5,11H,4H2,1-3H3
InChIKeyOKLFZJQUXQIEDW-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.96
Rot. Bonds2

About 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one

5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 178109070) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID178109070
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCC(O)Cc1nn(C)c(=O)n1C
InChIInChI=1S/C7H13N3O2/c1-5(11)4-6-8-10(3)7(12)9(6)2/h5,11H,4H2,1-3H3
InChIKeyOKLFZJQUXQIEDW-UHFFFAOYSA-N
XLogP-0.96
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 57927632
2-[(2S)-2-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 57927684
2-[(1R)-1-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 68685165
2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 68685166
2-(2-Fluoro-3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one
CID 68789264
4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 130113439
5-(2-Methoxyethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 18737984
2-(3-Hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one
CID 143847984
5-(2-Hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178108825
Ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 178109069
4-Ethyl-5-(2-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 178164905
2-(3-Hydroxybutyl)-4-methyl-1,2,4-triazol-3-one
CID 81948785

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one (CID 178109070) is 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one is CC(O)Cc1nn(C)c(=O)n1C.
What is the InChIKey of 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is OKLFZJQUXQIEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-5(11)4-6-8-10(3)7(12)9(6)2/h5,11H,4H2,1-3H3.
What are the key properties of 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 178109070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).