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

C7H13N3O2 — CID 143847984

IUPAC2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(CCCO)c(=O)n1C
InChIInChI=1S/C7H13N3O2/c1-6-8-10(4-3-5-11)7(12)9(6)2/h11H,3-5H2,1-2H3
InChIKeyPUHGUSPXSGFZSN-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.73
Rot. Bonds3

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

2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 143847984) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID143847984
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(CCCO)c(=O)n1C
InChIInChI=1S/C7H13N3O2/c1-6-8-10(4-3-5-11)7(12)9(6)2/h11H,3-5H2,1-2H3
InChIKeyPUHGUSPXSGFZSN-UHFFFAOYSA-N
XLogP-0.73
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.73
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
3-(fluoromethyl)-1-(2-hydroxyethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953635
1-(3-fluoro-2-hydroxypropyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 165606268
Ethane;5-ethyl-4-(1-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 141816860
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
4-Ethyl-5-(2-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 178164905
2-(3-Hydroxypropyl)-4-methyl-1,2,4-triazol-3-one
CID 81948481

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one (CID 143847984) is 2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(CCCO)c(=O)n1C.
What is the InChIKey of 2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is PUHGUSPXSGFZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-6-8-10(4-3-5-11)7(12)9(6)2/h11H,3-5H2,1-2H3.
What are the key properties of 2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one?
2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 143847984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).