methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate

C12H14N4O4S — CID 918926

IUPACmethyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate
SMILESCOC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14N4O4S/c1-10-3-5-11(6-4-10)21(18,19)16(7-12(17)20-2)15-8-13-14-9-15/h3-6,8-9H,7H2,1-2H3
InChIKeyMKAAMOHCOOXCJX-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.09
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate

methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate (PubChem CID 918926) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate
PubChem CID918926
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate
SMILESCOC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14N4O4S/c1-10-3-5-11(6-4-10)21(18,19)16(7-12(17)20-2)15-8-13-14-9-15/h3-6,8-9H,7H2,1-2H3
InChIKeyMKAAMOHCOOXCJX-UHFFFAOYSA-N
XLogP0.09
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate (CID 918926) is methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate is COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate?
The InChIKey is MKAAMOHCOOXCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-10-3-5-11(6-4-10)21(18,19)16(7-12(17)20-2)15-8-13-14-9-15/h3-6,8-9H,7H2,1-2H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate?
methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate has a molecular weight of 310.34 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate is sourced from PubChem (CID 918926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).