4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

C22H25FN8O2S — CID 155197401

About 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (PubChem CID 155197401) has the molecular formula C22H25FN8O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• PubChem CID: 155197401
• Molecular Formula: C22H25FN8O2S
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.18
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• SMILES: CCn1ccc(-c2nnc(NS[C@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C22H25FN8O2S/c1-5-30-10-9-16(28-30)21-26-27-22(29-34-14(2)11-19-24-12-15(23)13-25-19)31(21)20-17(32-3)7-6-8-18(20)33-4/h6-10,12-14H,5,11H2,1-4H3,(H,27,29)/t14-/m1/s1
• InChIKey: XDLVOQWZNDEWPR-CQSZACIVSA-N
• XLogP: 3.79
• TPSA: 104.80 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	484.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (CID 155197401) is 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is CCn1ccc(-c2nnc(NS[C@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The InChIKey is XDLVOQWZNDEWPR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25FN8O2S/c1-5-30-10-9-16(28-30)21-26-27-22(29-34-14(2)11-19-24-12-15(23)13-25-19)31(21)20-17(32-3)7-6-8-18(20)33-4/h6-10,12-14H,5,11H2,1-4H3,(H,27,29)/t14-/m1/s1.

What are the key properties of 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine has a molecular weight of 484.56 g/mol, XLogP of 3.79, 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)-5-(1-ethylpyrazol-3-yl)-N-[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).