methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate

C12H13N3O2S — CID 94068957

IUPACmethyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cccc(SC)c2)c1C
InChIInChI=1S/C12H13N3O2S/c1-8-11(12(16)17-2)13-14-15(8)9-5-4-6-10(7-9)18-3/h4-7H,1-3H3
InChIKeyAULQSUPLKGTNEE-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.08
Rot. Bonds3

About methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate

methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate (PubChem CID 94068957) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
PubChem CID94068957
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cccc(SC)c2)c1C
InChIInChI=1S/C12H13N3O2S/c1-8-11(12(16)17-2)13-14-15(8)9-5-4-6-10(7-9)18-3/h4-7H,1-3H3
InChIKeyAULQSUPLKGTNEE-UHFFFAOYSA-N
XLogP2.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 50763825
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone
CID 94940193
[5-amino-1-(3-methylsulfanylphenyl)triazol-4-yl]-morpholin-4-ylmethanone
CID 6498420
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
1-(3-methoxyphenyl)-5-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]triazole-4-carboxamide
CID 55670673
(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
CID 22516280
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate (CID 94068957) is methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2cccc(SC)c2)c1C.
What is the InChIKey of methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate?
The InChIKey is AULQSUPLKGTNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-11(12(16)17-2)13-14-15(8)9-5-4-6-10(7-9)18-3/h4-7H,1-3H3.
What are the key properties of methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate?
methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 94068957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).