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

C25H24N4O3S — CID 154573593

IUPACN-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)CCSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H24N4O3S/c1-31-21-12-8-18(9-13-21)24-27-28-25(29(24)20-6-4-3-5-7-20)33-17-16-23(30)26-19-10-14-22(32-2)15-11-19/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKeyQNSPZALYDZPORW-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.07
Rot. Bonds9

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

N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 154573593) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID154573593
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)CCSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H24N4O3S/c1-31-21-12-8-18(9-13-21)24-27-28-25(29(24)20-6-4-3-5-7-20)33-17-16-23(30)26-19-10-14-22(32-2)15-11-19/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKeyQNSPZALYDZPORW-UHFFFAOYSA-N
XLogP5.07
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 154573593) is N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(NC(=O)CCSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QNSPZALYDZPORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-31-21-12-8-18(9-13-21)24-27-28-25(29(24)20-6-4-3-5-7-20)33-17-16-23(30)26-19-10-14-22(32-2)15-11-19/h3-15H,16-17H2,1-2H3,(H,26,30).
What are the key properties of N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 460.56 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 154573593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).