N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21ClN4O3S — CID 1373592

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-31-19-11-9-18(10-12-19)29-23(16-6-4-3-5-7-16)27-28-24(29)33-15-22(30)26-20-14-17(25)8-13-21(20)32-2/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyPKPJFLCVFNPVAZ-UHFFFAOYSA-N
MW480.98 g/mol
LogP5.34
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1373592) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1373592
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-31-19-11-9-18(10-12-19)29-23(16-6-4-3-5-7-16)27-28-24(29)33-15-22(30)26-20-14-17(25)8-13-21(20)32-2/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyPKPJFLCVFNPVAZ-UHFFFAOYSA-N
XLogP5.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1373592) is N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc2-c2ccccc2)cc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PKPJFLCVFNPVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-31-19-11-9-18(10-12-19)29-23(16-6-4-3-5-7-16)27-28-24(29)33-15-22(30)26-20-14-17(25)8-13-21(20)32-2/h3-14H,15H2,1-2H3,(H,26,30).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.98 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1373592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).