2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H18N4O4S2 — CID 56706068

IUPAC2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1-n1c(CN(C)S(C)(=O)=O)nnc1SCC(=O)O
InChIInChI=1S/C14H18N4O4S2/c1-10-6-4-5-7-11(10)18-12(8-17(2)24(3,21)22)15-16-14(18)23-9-13(19)20/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyQKOYLGWGEOVQRQ-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.14
Rot. Bonds7

About 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 56706068) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID56706068
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Name2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1-n1c(CN(C)S(C)(=O)=O)nnc1SCC(=O)O
InChIInChI=1S/C14H18N4O4S2/c1-10-6-4-5-7-11(10)18-12(8-17(2)24(3,21)22)15-16-14(18)23-9-13(19)20/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyQKOYLGWGEOVQRQ-UHFFFAOYSA-N
XLogP1.14
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106760201
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075095
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905801
2-[[4-(5-chloro-2-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074175
2-[[4-(4-fluoro-2-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075093
2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713754
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720
2-[[4-(2-chloro-6-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66251407

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 56706068) is 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccccc1-n1c(CN(C)S(C)(=O)=O)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QKOYLGWGEOVQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c1-10-6-4-5-7-11(10)18-12(8-17(2)24(3,21)22)15-16-14(18)23-9-13(19)20/h4-7H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 370.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 56706068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).