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

C6H11N3O2 — CID 126953682

IUPAC2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(CCO)c(=O)n1C
InChIInChI=1S/C6H11N3O2/c1-5-7-9(3-4-10)6(11)8(5)2/h10H,3-4H2,1-2H3
InChIKeyJCWUNRNXHQXKCJ-UHFFFAOYSA-N
MW157.17 g/mol
LogP-1.12
Rot. Bonds2

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

2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 126953682) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID126953682
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(CCO)c(=O)n1C
InChIInChI=1S/C6H11N3O2/c1-5-7-9(3-4-10)6(11)8(5)2/h10H,3-4H2,1-2H3
InChIKeyJCWUNRNXHQXKCJ-UHFFFAOYSA-N
XLogP-1.12
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-1.12
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
5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
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
2-Ethyl-5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-one
CID 20731856
5-(Hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 58333282
2-(2-Methoxyethyl)-5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-one
CID 60031171
4-Ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 89117906

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one (CID 126953682) is 2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(CCO)c(=O)n1C.
What is the InChIKey of 2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is JCWUNRNXHQXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-5-7-9(3-4-10)6(11)8(5)2/h10H,3-4H2,1-2H3.
What are the key properties of 2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one?
2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 157.17 g/mol, XLogP of -1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).