5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one

C12H15N3O2 — CID 137086671

IUPAC5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCO[C@@H](C)c1cccc(-c2nn(C)c(=O)[nH]2)c1
InChIInChI=1S/C12H15N3O2/c1-8(17-3)9-5-4-6-10(7-9)11-13-12(16)15(2)14-11/h4-8H,1-3H3,(H,13,14,16)/t8-/m0/s1
InChIKeyISWLHMANZDATEI-QMMMGPOBSA-N
MW233.27 g/mol
LogP1.48
Rot. Bonds3

About 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 137086671) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID137086671
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCO[C@@H](C)c1cccc(-c2nn(C)c(=O)[nH]2)c1
InChIInChI=1S/C12H15N3O2/c1-8(17-3)9-5-4-6-10(7-9)11-13-12(16)15(2)14-11/h4-8H,1-3H3,(H,13,14,16)/t8-/m0/s1
InChIKeyISWLHMANZDATEI-QMMMGPOBSA-N
XLogP1.48
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-5-[3-(1-methoxyethyl)phenyl]-1H-1,2,4-triazole
CID 121498247
4-[3-[(1S)-1-methoxyethyl]phenyl]-2,5-dimethyl-1H-imidazole
CID 126448059
2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane
CID 171912763
6-[3-(1-methoxyethyl)phenyl]-2,4-dimethylpyridine-3-carboxylic acid
CID 122571574
5-[3-(1-methoxyethyl)phenyl]-2-propyl-1H-imidazole
CID 121497205
3-[3-[(1R)-1-methoxyethyl]phenyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 97434250
3-[3-[(1S)-1-methoxyethyl]phenyl]-6-propan-2-ylpyridazine
CID 126446276
5-[3-[(1R)-1-methoxyethyl]phenyl]furan-2-carboxamide
CID 126453687
6-[3-[(1S)-1-methoxyethyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 125436191
6-[3-[(1R)-1-methoxyethyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 125436192
3-[3-(1-methoxyethyl)phenyl]-N,N-dimethylpyrazin-2-amine
CID 74250142
2-[3-[(1S)-1-methoxyethyl]phenyl]-3-pyrrolidin-1-ylpyrazine
CID 126424979

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 137086671) is 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one is CO[C@@H](C)c1cccc(-c2nn(C)c(=O)[nH]2)c1.
What is the InChIKey of 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is ISWLHMANZDATEI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(17-3)9-5-4-6-10(7-9)11-13-12(16)15(2)14-11/h4-8H,1-3H3,(H,13,14,16)/t8-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 233.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-methoxyethyl]phenyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).