N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C25H25N5O4S — CID 55858122

About N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 55858122) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 55858122
• Molecular Formula: C25H25N5O4S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.16
• IUPAC Name: N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(Oc3cccc(OC)c3)nc2)cc1
• InChI: InChI=1S/C25H25N5O4S/c1-32-19-9-7-18(8-10-19)24-28-29-25(35)30(24)13-12-22(31)26-15-17-6-11-23(27-16-17)34-21-5-3-4-20(14-21)33-2/h3-11,14,16H,12-13,15H2,1-2H3,(H,26,31)(H,29,35)
• InChIKey: DQLOABHVDQQMBT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 55858122) is N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(Oc3cccc(OC)c3)nc2)cc1.

What is the InChIKey of N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is DQLOABHVDQQMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-32-19-9-7-18(8-10-19)24-28-29-25(35)30(24)13-12-22(31)26-15-17-6-11-23(27-16-17)34-21-5-3-4-20(14-21)33-2/h3-11,14,16H,12-13,15H2,1-2H3,(H,26,31)(H,29,35).

What are the key properties of N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 491.57 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55858122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).