3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one

C9H8ClN3O2 — CID 136873215

IUPAC3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(Cl)ccc1-c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H8ClN3O2/c1-15-7-4-5(10)2-3-6(7)8-11-9(14)13-12-8/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyRVSYCVGIVZACBQ-UHFFFAOYSA-N
MW225.64 g/mol
LogP1.43
Rot. Bonds2

About 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136873215) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136873215
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Name3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(Cl)ccc1-c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H8ClN3O2/c1-15-7-4-5(10)2-3-6(7)8-11-9(14)13-12-8/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyRVSYCVGIVZACBQ-UHFFFAOYSA-N
XLogP1.43
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methoxyphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136980758
5-bromo-2-(4-chloro-2-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 106819074
2-(4-chloro-2-methoxyphenyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136873196
2-(4-chloro-2-methoxyphenyl)-1H-quinolin-4-one
CID 170408677
2,4-dichloro-1-(4-chloro-2-methoxyphenyl)benzene
CID 70266325
2-(4-chloro-2-methoxyphenyl)-4-fluoro-1H-benzimidazole
CID 64723337
3-(5-chloro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 106514741
2-(4-chloro-2-methoxyphenyl)-1H-benzimidazol-4-amine
CID 63693175
2-(4-chloro-2-methoxyphenyl)-4-[(cyclopropylamino)methyl]-1H-pyrimidin-6-one
CID 136873220
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878
5-chloro-2-(4-chloro-2-methoxyphenyl)pyrimidine
CID 174107373
2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106820090

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136873215) is 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one is COc1cc(Cl)ccc1-c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RVSYCVGIVZACBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-15-7-4-5(10)2-3-6(7)8-11-9(14)13-12-8/h2-4H,1H3,(H2,11,12,13,14).
What are the key properties of 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 225.64 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136873215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).