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

C16H11ClN5O3S- — CID 7263483

IUPAC2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)c(C(=O)[O-])c1
InChIInChI=1S/C16H12ClN5O3S/c17-12-2-1-10(7-11(12)15(24)25)19-13(23)8-26-16-20-14(21-22-16)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,23)(H,24,25)(H,20,21,22)/p-1
InChIKeyGEQYCJQLTOVGCC-UHFFFAOYSA-M
MW388.82 g/mol
LogP1.61
Rot. Bonds6

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

2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7263483) has the molecular formula C16H11ClN5O3S- and a molecular weight of 388.82 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7263483
Molecular FormulaC16H11ClN5O3S-
Molecular Weight388.82 g/mol
Exact Mass388.03
IUPAC Name2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)c(C(=O)[O-])c1
InChIInChI=1S/C16H12ClN5O3S/c17-12-2-1-10(7-11(12)15(24)25)19-13(23)8-26-16-20-14(21-22-16)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,23)(H,24,25)(H,20,21,22)/p-1
InChIKeyGEQYCJQLTOVGCC-UHFFFAOYSA-M
XLogP1.61
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(2,5-dichlorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723650
N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817
N-(2-chloro-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723703
N-(1,3-benzodioxol-5-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823242
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723760
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817801
N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4822899
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39939286
N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818616
N-(2-bromo-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723816
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4025081

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 7263483) is 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)c(C(=O)[O-])c1.
What is the InChIKey of 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is GEQYCJQLTOVGCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12ClN5O3S/c17-12-2-1-10(7-11(12)15(24)25)19-13(23)8-26-16-20-14(21-22-16)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,23)(H,24,25)(H,20,21,22)/p-1.
What are the key properties of 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 388.82 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7263483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).