methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H19FN4O4S — CID 2159387

IUPACmethyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccccc1OC
InChIInChI=1S/C20H19FN4O4S/c1-28-16-9-4-3-8-15(16)25-17(23-24-20(25)30-12-18(26)29-2)11-22-19(27)13-6-5-7-14(21)10-13/h3-10H,11-12H2,1-2H3,(H,22,27)
InChIKeyNNQMVUBTBZQVIO-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.61
Rot. Bonds8

About methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159387) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159387
Molecular FormulaC20H19FN4O4S
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Namemethyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccccc1OC
InChIInChI=1S/C20H19FN4O4S/c1-28-16-9-4-3-8-15(16)25-17(23-24-20(25)30-12-18(26)29-2)11-22-19(27)13-6-5-7-14(21)10-13/h3-10H,11-12H2,1-2H3,(H,22,27)
InChIKeyNNQMVUBTBZQVIO-UHFFFAOYSA-N
XLogP2.61
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913898
N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4536203
N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 16815430
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159391
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 44912416
3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911491
N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 40998957
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4191670
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 44911390
N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 40998949
4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826915

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159387) is methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccccc1OC.
What is the InChIKey of methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is NNQMVUBTBZQVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S/c1-28-16-9-4-3-8-15(16)25-17(23-24-20(25)30-12-18(26)29-2)11-22-19(27)13-6-5-7-14(21)10-13/h3-10H,11-12H2,1-2H3,(H,22,27).
What are the key properties of methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 430.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).