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

C24H22N4O3S — CID 2045800

IUPACN-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-30-20-12-8-17(9-13-20)23-26-27-24(28(23)19-6-4-3-5-7-19)32-16-22(29)25-18-10-14-21(31-2)15-11-18/h3-15H,16H2,1-2H3,(H,25,29)
InChIKeyDWDBGBNWQFMBLY-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.68
Rot. Bonds8

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

N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2045800) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2045800
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-30-20-12-8-17(9-13-20)23-26-27-24(28(23)19-6-4-3-5-7-19)32-16-22(29)25-18-10-14-21(31-2)15-11-18/h3-15H,16H2,1-2H3,(H,25,29)
InChIKeyDWDBGBNWQFMBLY-UHFFFAOYSA-N
XLogP4.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2045800) is N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DWDBGBNWQFMBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-30-20-12-8-17(9-13-20)23-26-27-24(28(23)19-6-4-3-5-7-19)32-16-22(29)25-18-10-14-21(31-2)15-11-18/h3-15H,16H2,1-2H3,(H,25,29).
What are the key properties of N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2045800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).