4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine

C23H25N7O3S — CID 145191103

About 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine (PubChem CID 145191103) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
• PubChem CID: 145191103
• Molecular Formula: C23H25N7O3S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.17
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
• SMILES: COc1cnc(CCSNc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/C23H25N7O3S/c1-15-10-16(12-24-11-15)22-27-28-23(29-34-9-8-17-13-26-20(33-4)14-25-17)30(22)21-18(31-2)6-5-7-19(21)32-3/h5-7,10-14H,8-9H2,1-4H3,(H,28,29)
• InChIKey: NWTKBSBMZREESQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine (CID 145191103) is 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine is COc1cnc(CCSNc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)cn1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?

The InChIKey is NWTKBSBMZREESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-15-10-16(12-24-11-15)22-27-28-23(29-34-9-8-17-13-26-20(33-4)14-25-17)30(22)21-18(31-2)6-5-7-19(21)32-3/h5-7,10-14H,8-9H2,1-4H3,(H,28,29).

What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine has a molecular weight of 479.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[2-(5-methoxypyrazin-2-yl)ethylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 145191103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).