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

C13H16N4O4S2 — CID 1150481

IUPACmethyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C
InChIInChI=1S/C13H16N4O4S2/c1-17-12(14-15-13(17)22-8-11(18)21-2)9-4-6-10(7-5-9)16-23(3,19)20/h4-7,16H,8H2,1-3H3
InChIKeyPTQWKLGGEHREFZ-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.12
Rot. Bonds6

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

methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1150481) has the molecular formula C13H16N4O4S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1150481
Molecular FormulaC13H16N4O4S2
Molecular Weight356.43 g/mol
Exact Mass356.06
IUPAC Namemethyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C
InChIInChI=1S/C13H16N4O4S2/c1-17-12(14-15-13(17)22-8-11(18)21-2)9-4-6-10(7-5-9)16-23(3,19)20/h4-7,16H,8H2,1-3H3
InChIKeyPTQWKLGGEHREFZ-UHFFFAOYSA-N
XLogP1.12
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-(3-{2-[5-(4-Methanesulfonylamino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-phenyl)-propionamide
CID 644936
N-[4-(5-Cyanomethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-4-methyl-benzenesulfonamide
CID 653981
2-[[5-(4-Aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 893042
N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 1835956
N-(3-{2-[4-Ethyl-5-(4-methanesulfonylamino-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-phenyl)-propionamide
CID 3186739
4-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]aniline
CID 839696
N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3192755
N-{4-[5-(butylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]phenyl}acetamide
CID 661354
[5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 715728
N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
CID 3173689
2-[[5-[4-(Methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3177833
2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342227

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1150481) is methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C.
What is the InChIKey of methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PTQWKLGGEHREFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S2/c1-17-12(14-15-13(17)22-8-11(18)21-2)9-4-6-10(7-5-9)16-23(3,19)20/h4-7,16H,8H2,1-3H3.
What are the key properties of methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 356.43 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1150481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).