methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C18H15ClN4O3S — CID 3315835

IUPACmethyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)ccc1Cl
InChIInChI=1S/C18H15ClN4O3S/c1-26-17(25)14-9-12(7-8-15(14)19)21-16(24)10-27-18-20-11-23(22-18)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyGWWWTPZNUQZKQW-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.44
Rot. Bonds6

About methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 3315835) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID3315835
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Namemethyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)ccc1Cl
InChIInChI=1S/C18H15ClN4O3S/c1-26-17(25)14-9-12(7-8-15(14)19)21-16(24)10-27-18-20-11-23(22-18)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyGWWWTPZNUQZKQW-UHFFFAOYSA-N
XLogP3.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294902
N-(4-methyl-3-sulfamoylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587170
N-[4-(difluoromethoxy)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294890
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
methyl 2-chloro-5-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3651660
N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55496149
methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
CID 134003458
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591854
methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 5023494
N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17077496
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060
methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55671008

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 3315835) is methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is GWWWTPZNUQZKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-26-17(25)14-9-12(7-8-15(14)19)21-16(24)10-27-18-20-11-23(22-18)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,24).
What are the key properties of methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 402.86 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3315835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).