4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C24H20ClN5O4S — CID 2392871

IUPAC4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3Cl)nnc2-c2cccnc2)cc1
InChIInChI=1S/C24H20ClN5O4S/c1-2-34-18-8-6-17(7-9-18)30-22(16-4-3-11-26-13-16)28-29-24(30)35-14-21(31)27-20-12-15(23(32)33)5-10-19(20)25/h3-13H,2,14H2,1H3,(H,27,31)(H,32,33)
InChIKeyCLYHBYFUNBEPEJ-UHFFFAOYSA-N
MW509.98 g/mol
LogP4.81
Rot. Bonds9

About 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2392871) has the molecular formula C24H20ClN5O4S and a molecular weight of 509.98 g/mol. Its IUPAC name is 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID2392871
Molecular FormulaC24H20ClN5O4S
Molecular Weight509.98 g/mol
Exact Mass509.09
IUPAC Name4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3Cl)nnc2-c2cccnc2)cc1
InChIInChI=1S/C24H20ClN5O4S/c1-2-34-18-8-6-17(7-9-18)30-22(16-4-3-11-26-13-16)28-29-24(30)35-14-21(31)27-20-12-15(23(32)33)5-10-19(20)25/h3-13H,2,14H2,1H3,(H,27,31)(H,32,33)
InChIKeyCLYHBYFUNBEPEJ-UHFFFAOYSA-N
XLogP4.81
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.98
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005516
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6130269
N-(3-chloro-2-methylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3818678
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4500558
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2045890
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2105611
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135685586
N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4500551
4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2084517

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 2392871) is 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3Cl)nnc2-c2cccnc2)cc1.
What is the InChIKey of 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is CLYHBYFUNBEPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O4S/c1-2-34-18-8-6-17(7-9-18)30-22(16-4-3-11-26-13-16)28-29-24(30)35-14-21(31)27-20-12-15(23(32)33)5-10-19(20)25/h3-13H,2,14H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 509.98 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2392871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).