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

C24H23F4N7O2S — CID 145191356

About 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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-fluoro-3-(trifluoromethyl)phenyl]-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 145191356) has the molecular formula C24H23F4N7O2S and a molecular weight of 549.55 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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-fluoro-3-(trifluoromethyl)phenyl]-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: 145191356
• Molecular Formula: C24H23F4N7O2S
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.16
• IUPAC Name: 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)c(C(F)(F)F)c2)n1
• InChI: InChI=1S/C24H23F4N7O2S/c1-13-11-29-21(30-12-13)20(37-4)14(2)38-34-23-33-32-22(18-6-5-7-19(31-18)36-3)35(23)15-8-9-17(25)16(10-15)24(26,27)28/h5-12,14,20H,1-4H3,(H,33,34)
• InChIKey: IQEPLXWUTQBGGE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	5.43
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-fluoro-3-(trifluoromethyl)phenyl]-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-fluoro-3-(trifluoromethyl)phenyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (CID 145191356) is 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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-fluoro-3-(trifluoromethyl)phenyl]-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-fluoro-3-(trifluoromethyl)phenyl]-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)c(C(F)(F)F)c2)n1.

What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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 IQEPLXWUTQBGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O2S/c1-13-11-29-21(30-12-13)20(37-4)14(2)38-34-23-33-32-22(18-6-5-7-19(31-18)36-3)35(23)15-8-9-17(25)16(10-15)24(26,27)28/h5-12,14,20H,1-4H3,(H,33,34).

What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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-fluoro-3-(trifluoromethyl)phenyl]-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 549.55 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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 145191356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).