ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one

C8H17N3O2 — CID 144898042

IUPACethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one
SMILESCC.CC(O)Cn1ncn(C)c1=O
InChIInChI=1S/C6H11N3O2.C2H6/c1-5(10)3-9-6(11)8(2)4-7-9;1-2/h4-5,10H,3H2,1-2H3;1-2H3
InChIKeyHXLXFRIOKUXKQR-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.01
Rot. Bonds2

About ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one

ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 144898042) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID144898042
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Nameethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one
SMILESCC.CC(O)Cn1ncn(C)c1=O
InChIInChI=1S/C6H11N3O2.C2H6/c1-5(10)3-9-6(11)8(2)4-7-9;1-2/h4-5,10H,3H2,1-2H3;1-2H3
InChIKeyHXLXFRIOKUXKQR-UHFFFAOYSA-N
XLogP-0.01
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 129132214
1-(3-fluoro-2-hydroxypropyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 165595263
2-(3-Hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one
CID 20789948
2-[(2S,3R)-3-hydroxybutan-2-yl]-4-methyl-1,2,4-triazol-3-one
CID 60003971
4-Ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 89117906
2-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-one
CID 103935454
2-[(2R)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-one
CID 103935455
4-tert-butyl-2-[(2S)-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 124088354
4-tert-butyl-2-[(2S,3R)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 124088355
4-tert-butyl-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 124088373
2-[(2S,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 124088769
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 124088770

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one (CID 144898042) is ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one is CC.CC(O)Cn1ncn(C)c1=O.
What is the InChIKey of ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is HXLXFRIOKUXKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2.C2H6/c1-5(10)3-9-6(11)8(2)4-7-9;1-2/h4-5,10H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one?
ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 187.24 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-hydroxypropyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 144898042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).