5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid

C12H10ClN5O3S — CID 23886101

IUPAC5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid
SMILESNc1ncnc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H10ClN5O3S/c13-8-2-1-6(3-7(8)10(20)21)17-9(19)4-22-12-16-5-15-11(14)18-12/h1-3,5H,4H2,(H,17,19)(H,20,21)(H2,14,15,16,18)
InChIKeyULTQPTXUBADKGH-UHFFFAOYSA-N
MW339.76 g/mol
LogP1.54
Rot. Bonds5

About 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid

5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid (PubChem CID 23886101) has the molecular formula C12H10ClN5O3S and a molecular weight of 339.76 g/mol. Its IUPAC name is 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid
PubChem CID23886101
Molecular FormulaC12H10ClN5O3S
Molecular Weight339.76 g/mol
Exact Mass339.02
IUPAC Name5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid
SMILESNc1ncnc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H10ClN5O3S/c13-8-2-1-6(3-7(8)10(20)21)17-9(19)4-22-12-16-5-15-11(14)18-12/h1-3,5H,4H2,(H,17,19)(H,20,21)(H2,14,15,16,18)
InChIKeyULTQPTXUBADKGH-UHFFFAOYSA-N
XLogP1.54
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid with MolForge

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Related Compounds

2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21232399
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23861674
5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 5303183
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
5-[(2-anilinoacetyl)amino]-2-chlorobenzoic acid
CID 60861944
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 23914223
2-chloro-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-methylbenzamide
CID 55835896
2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 3163677
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18895956

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid (CID 23886101) is 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid is Nc1ncnc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid?
The InChIKey is ULTQPTXUBADKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3S/c13-8-2-1-6(3-7(8)10(20)21)17-9(19)4-22-12-16-5-15-11(14)18-12/h1-3,5H,4H2,(H,17,19)(H,20,21)(H2,14,15,16,18).
What are the key properties of 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid?
5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid has a molecular weight of 339.76 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 23886101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).