5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

C11H12ClN5OS — CID 10494269

IUPAC5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(Cl)cc2OC)nc1N
InChIInChI=1S/C11H12ClN5OS/c1-14-11(19)17-10(13)15-9(16-17)7-4-3-6(12)5-8(7)18-2/h3-5H,1-2H3,(H,14,19)(H2,13,15,16)
InChIKeyIIQLNGUNPUMANJ-UHFFFAOYSA-N
MW297.77 g/mol
LogP1.54
Rot. Bonds2

About 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10494269) has the molecular formula C11H12ClN5OS and a molecular weight of 297.77 g/mol. Its IUPAC name is 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
PubChem CID10494269
Molecular FormulaC11H12ClN5OS
Molecular Weight297.77 g/mol
Exact Mass297.05
IUPAC Name5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(Cl)cc2OC)nc1N
InChIInChI=1S/C11H12ClN5OS/c1-14-11(19)17-10(13)15-9(16-17)7-4-3-6(12)5-8(7)18-2/h3-5H,1-2H3,(H,14,19)(H2,13,15,16)
InChIKeyIIQLNGUNPUMANJ-UHFFFAOYSA-N
XLogP1.54
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
CID 10614281
6-(4-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 174775792
methyl 4-amino-2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 106820046
5-chloro-2-(4-chloro-2-methoxyphenyl)pyrimidine
CID 174107373
2-(4-chloro-2-methoxyphenyl)-9-methylpurine
CID 175396695
2-(4-chloro-2-methoxyphenyl)-6-methylquinazolin-4-amine
CID 64983776
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878
[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methanol
CID 106819856
2-(4-chloro-2-methoxyphenyl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine
CID 106819693
4-chloro-2-(4-chloro-2-methoxyphenyl)-6-methylquinazoline
CID 63085175
2,4-dichloro-1-(4-chloro-2-methoxyphenyl)benzene
CID 70266325
5-bromo-2-(4-chloro-2-methoxyphenyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 106819726

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (CID 10494269) is 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccc(Cl)cc2OC)nc1N.
What is the InChIKey of 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is IIQLNGUNPUMANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5OS/c1-14-11(19)17-10(13)15-9(16-17)7-4-3-6(12)5-8(7)18-2/h3-5H,1-2H3,(H,14,19)(H2,13,15,16).
What are the key properties of 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 297.77 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chloro-2-methoxyphenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10494269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).