4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine

C23H24FN7O2S — CID 145191358

About 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine

4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (PubChem CID 145191358) has the molecular formula C23H24FN7O2S and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• PubChem CID: 145191358
• Molecular Formula: C23H24FN7O2S
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.17
• IUPAC Name: 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(-c2nnc(NSC(C)C(OC)c3ncc(C)cn3)n2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C23H24FN7O2S/c1-14-12-25-21(26-13-14)20(33-4)15(2)34-30-23-29-28-22(18-6-5-7-19(27-18)32-3)31(23)17-10-8-16(24)9-11-17/h5-13,15,20H,1-4H3,(H,29,30)
• InChIKey: HQJFWQOWWCSHQR-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (CID 145191358) is 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is COc1cccc(-c2nnc(NSC(C)C(OC)c3ncc(C)cn3)n2-c2ccc(F)cc2)n1.

What is the InChIKey of 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The InChIKey is HQJFWQOWWCSHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2S/c1-14-12-25-21(26-13-14)20(33-4)15(2)34-30-23-29-28-22(18-6-5-7-19(27-18)32-3)31(23)17-10-8-16(24)9-11-17/h5-13,15,20H,1-4H3,(H,29,30).

What are the key properties of 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine has a molecular weight of 481.56 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 145191358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).