4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid

C26H22BrClN4O4S — CID 71727444

IUPAC4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
SMILESCCOc1ccc2c(C3CC3)ccc(-n3c(Br)nnc3SCC(=O)Nc3ccc(C(=O)O)cc3Cl)c2c1
InChIInChI=1S/C26H22BrClN4O4S/c1-2-36-16-6-7-18-17(14-3-4-14)8-10-22(19(18)12-16)32-25(27)30-31-26(32)37-13-23(33)29-21-9-5-15(24(34)35)11-20(21)28/h5-12,14H,2-4,13H2,1H3,(H,29,33)(H,34,35)
InChIKeyXURXEZVACMQEAJ-UHFFFAOYSA-N
MW601.91 g/mol
LogP6.54
Rot. Bonds9

About 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid

4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid (PubChem CID 71727444) has the molecular formula C26H22BrClN4O4S and a molecular weight of 601.91 g/mol. Its IUPAC name is 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
PubChem CID71727444
Molecular FormulaC26H22BrClN4O4S
Molecular Weight601.91 g/mol
Exact Mass600.02
IUPAC Name4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
SMILESCCOc1ccc2c(C3CC3)ccc(-n3c(Br)nnc3SCC(=O)Nc3ccc(C(=O)O)cc3Cl)c2c1
InChIInChI=1S/C26H22BrClN4O4S/c1-2-36-16-6-7-18-17(14-3-4-14)8-10-22(19(18)12-16)32-25(27)30-31-26(32)37-13-23(33)29-21-9-5-15(24(34)35)11-20(21)28/h5-12,14H,2-4,13H2,1H3,(H,29,33)(H,34,35)
InChIKeyXURXEZVACMQEAJ-UHFFFAOYSA-N
XLogP6.54
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.91
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid with MolForge

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Related Compounds

4-amino-3-chlorobenzoic acid;3-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;3-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;N-(2-chloro-4-methylphenyl)-2-hydroxyacetamide;methane
CID 159818284
N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide
CID 16728270
ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate
CID 16728244
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
CID 162671520
4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
CID 59813099
4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide
CID 16728264
2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 59223210
bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 91527510
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
CID 162654187
N-(2,4-dichlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2030770
4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2392871
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1071740

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid?
The IUPAC name of 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid (CID 71727444) is 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid is CCOc1ccc2c(C3CC3)ccc(-n3c(Br)nnc3SCC(=O)Nc3ccc(C(=O)O)cc3Cl)c2c1.
What is the InChIKey of 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid?
The InChIKey is XURXEZVACMQEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4O4S/c1-2-36-16-6-7-18-17(14-3-4-14)8-10-22(19(18)12-16)32-25(27)30-31-26(32)37-13-23(33)29-21-9-5-15(24(34)35)11-20(21)28/h5-12,14H,2-4,13H2,1H3,(H,29,33)(H,34,35).
What are the key properties of 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid?
4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid has a molecular weight of 601.91 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid is sourced from PubChem (CID 71727444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).