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

C25H25N5O3S — CID 5098074

IUPAC3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(-c2nc(SC(CC(=O)NCc3cccnc3)c3ccc(OC)cc3)n[nH]2)cc1
InChIInChI=1S/C25H25N5O3S/c1-32-20-9-5-18(6-10-20)22(14-23(31)27-16-17-4-3-13-26-15-17)34-25-28-24(29-30-25)19-7-11-21(33-2)12-8-19/h3-13,15,22H,14,16H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyWMKOCYXTSJRZFY-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.42
Rot. Bonds10

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

3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 5098074) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID5098074
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(-c2nc(SC(CC(=O)NCc3cccnc3)c3ccc(OC)cc3)n[nH]2)cc1
InChIInChI=1S/C25H25N5O3S/c1-32-20-9-5-18(6-10-20)22(14-23(31)27-16-17-4-3-13-26-15-17)34-25-28-24(29-30-25)19-7-11-21(33-2)12-8-19/h3-13,15,22H,14,16H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyWMKOCYXTSJRZFY-UHFFFAOYSA-N
XLogP4.42
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide (CID 5098074) is 3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide is COc1ccc(-c2nc(SC(CC(=O)NCc3cccnc3)c3ccc(OC)cc3)n[nH]2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is WMKOCYXTSJRZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-32-20-9-5-18(6-10-20)22(14-23(31)27-16-17-4-3-13-26-15-17)34-25-28-24(29-30-25)19-7-11-21(33-2)12-8-19/h3-13,15,22H,14,16H2,1-2H3,(H,27,31)(H,28,29,30).
What are the key properties of 3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 475.57 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 5098074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).