methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C14H18N4O4S2 — CID 653183

IUPACmethyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C14H18N4O4S2/c1-10-4-6-11(7-5-10)24(20,21)15-8-12-16-17-14(18(12)2)23-9-13(19)22-3/h4-7,15H,8-9H2,1-3H3
InChIKeyRCWXXUMHCPEXNW-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.87
Rot. Bonds7

About methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 653183) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID653183
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Namemethyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C14H18N4O4S2/c1-10-4-6-11(7-5-10)24(20,21)15-8-12-16-17-14(18(12)2)23-9-13(19)22-3/h4-7,15H,8-9H2,1-3H3
InChIKeyRCWXXUMHCPEXNW-UHFFFAOYSA-N
XLogP0.87
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 653183) is methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is RCWXXUMHCPEXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c1-10-4-6-11(7-5-10)24(20,21)15-8-12-16-17-14(18(12)2)23-9-13(19)22-3/h4-7,15H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 370.46 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 653183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).