4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine

C23H27N7O3S — CID 155197502

About 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 155197502) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine
• PubChem CID: 155197502
• Molecular Formula: C23H27N7O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.19
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(C)cn2)nnc1-c1noc(C)c1C
• InChI: InChI=1S/C23H27N7O3S/c1-13-11-24-19(25-12-13)10-14(2)34-29-23-27-26-22(20-15(3)16(4)33-28-20)30(23)21-17(31-5)8-7-9-18(21)32-6/h7-9,11-12,14H,10H2,1-6H3,(H,27,29)
• InChIKey: XJPRJTWOGDWMRD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 113.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	4.35
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-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine (CID 155197502) is 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(C)cn2)nnc1-c1noc(C)c1C.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

The InChIKey is XJPRJTWOGDWMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-13-11-24-19(25-12-13)10-14(2)34-29-23-27-26-22(20-15(3)16(4)33-28-20)30(23)21-17(31-5)8-7-9-18(21)32-6/h7-9,11-12,14H,10H2,1-6H3,(H,27,29).

What are the key properties of 4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 481.58 g/mol, XLogP of 4.35, 9 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-(4,5-dimethyl-1,2-oxazol-3-yl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).