4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C10H10ClN3O2S — CID 62896157

IUPAC4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCOc1cc(Cl)c(C)cc1-n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C10H10ClN3O2S/c1-5-3-7(8(16-2)4-6(5)11)14-9(15)12-13-10(14)17/h3-4H,1-2H3,(H,12,15)(H,13,17)
InChIKeyVHWRRHNIXNVQHE-UHFFFAOYSA-N
MW271.73 g/mol
LogP2.19
Rot. Bonds2

About 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62896157) has the molecular formula C10H10ClN3O2S and a molecular weight of 271.73 g/mol. Its IUPAC name is 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62896157
Molecular FormulaC10H10ClN3O2S
Molecular Weight271.73 g/mol
Exact Mass271.02
IUPAC Name4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCOc1cc(Cl)c(C)cc1-n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C10H10ClN3O2S/c1-5-3-7(8(16-2)4-6(5)11)14-9(15)12-13-10(14)17/h3-4H,1-2H3,(H,12,15)(H,13,17)
InChIKeyVHWRRHNIXNVQHE-UHFFFAOYSA-N
XLogP2.19
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551641
4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898417
1-(4-chloro-2-methoxy-5-methylphenyl)piperidin-4-one
CID 24692834
3-chloro-4-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyl-1,2,4-triazole
CID 63384620
2-(4-chloro-2-methoxy-5-methylphenyl)-1,2-thiazol-3-one
CID 82089400
1-(4-chloro-2-methoxy-5-methylphenyl)-2-methyl-6,7-dihydro-5H-indol-4-one
CID 63466940
4-(4-chloro-2-methoxy-5-methylphenyl)-1,2,4-triazole
CID 50983973
4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-2-one
CID 117005147
1-chloro-5-methoxy-2,4-dimethylbenzene
CID 18683267
4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107594143
4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897852
methyl 5-amino-1-(4-chloro-2-methoxy-5-methylphenyl)-2-methylimidazole-4-carboxylate
CID 103544590

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62896157) is 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is COc1cc(Cl)c(C)cc1-n1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is VHWRRHNIXNVQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S/c1-5-3-7(8(16-2)4-6(5)11)14-9(15)12-13-10(14)17/h3-4H,1-2H3,(H,12,15)(H,13,17).
What are the key properties of 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 271.73 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62896157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).