3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C20H18BrN5O4S — CID 66521860

IUPAC3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H18BrN5O4S/c1-26-16(10-22-18(28)14-7-2-3-8-15(14)21)24-25-20(26)31-11-17(27)23-13-6-4-5-12(9-13)19(29)30/h2-9H,10-11H2,1H3,(H,22,28)(H,23,27)(H,29,30)
InChIKeyPIYCYAXGHNGOOY-UHFFFAOYSA-N
MW504.37 g/mol
LogP2.94
Rot. Bonds8

About 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 66521860) has the molecular formula C20H18BrN5O4S and a molecular weight of 504.37 g/mol. Its IUPAC name is 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID66521860
Molecular FormulaC20H18BrN5O4S
Molecular Weight504.37 g/mol
Exact Mass503.03
IUPAC Name3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H18BrN5O4S/c1-26-16(10-22-18(28)14-7-2-3-8-15(14)21)24-25-20(26)31-11-17(27)23-13-6-4-5-12(9-13)19(29)30/h2-9H,10-11H2,1H3,(H,22,28)(H,23,27)(H,29,30)
InChIKeyPIYCYAXGHNGOOY-UHFFFAOYSA-N
XLogP2.94
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521861
3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4020708
2-chloro-N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126340463
2-bromo-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2233061
propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126350769
2-bromo-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2220029
N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126168835
2-bromo-N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2220000
N-[[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126169458
3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521910
2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5209807
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2192249

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 66521860) is 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is PIYCYAXGHNGOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O4S/c1-26-16(10-22-18(28)14-7-2-3-8-15(14)21)24-25-20(26)31-11-17(27)23-13-6-4-5-12(9-13)19(29)30/h2-9H,10-11H2,1H3,(H,22,28)(H,23,27)(H,29,30).
What are the key properties of 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 504.37 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 66521860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).