4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine

C25H29N7O4S — CID 145191355

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

4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (PubChem CID 145191355) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• PubChem CID: 145191355
• Molecular Formula: C25H29N7O4S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• SMILES: COc1cnc(C(C)C(C)SNc2nnc(-c3cccc(OC)n3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/C25H29N7O4S/c1-15(18-13-27-22(36-6)14-26-18)16(2)37-31-25-30-29-24(17-9-7-12-21(28-17)35-5)32(25)23-19(33-3)10-8-11-20(23)34-4/h7-16H,1-6H3,(H,30,31)
• InChIKey: TUDKSEJEECANCJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 118.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (CID 145191355) is 4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

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

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is COc1cnc(C(C)C(C)SNc2nnc(-c3cccc(OC)n3)n2-c2c(OC)cccc2OC)cn1.

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

The InChIKey is TUDKSEJEECANCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-15(18-13-27-22(36-6)14-26-18)16(2)37-31-25-30-29-24(17-9-7-12-21(28-17)35-5)32(25)23-19(33-3)10-8-11-20(23)34-4/h7-16H,1-6H3,(H,30,31).

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

4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine has a molecular weight of 523.62 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 145191355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).