4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide

C23H31N7O3S — CID 145397110

About 4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide

4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide (PubChem CID 145397110) has the molecular formula C23H31N7O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide
• PubChem CID: 145397110
• Molecular Formula: C23H31N7O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.22
• IUPAC Name: 4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide
• SMILES: CNC(=O)CCCc1nnc(NSC(C)Cc2ncc(C)cn2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C23H31N7O3S/c1-15-13-25-19(26-14-15)12-16(2)34-29-23-28-27-20(10-7-11-21(31)24-3)30(23)22-17(32-4)8-6-9-18(22)33-5/h6,8-9,13-14,16H,7,10-12H2,1-5H3,(H,24,31)(H,28,29)
• InChIKey: BCXNBDCVGLNSRI-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
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-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide?

The IUPAC name of 4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide (CID 145397110) is 4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide.

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

The canonical SMILES for 4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide is CNC(=O)CCCc1nnc(NSC(C)Cc2ncc(C)cn2)n1-c1c(OC)cccc1OC.

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

The InChIKey is BCXNBDCVGLNSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S/c1-15-13-25-19(26-14-15)12-16(2)34-29-23-28-27-20(10-7-11-21(31)24-3)30(23)22-17(32-4)8-6-9-18(22)33-5/h6,8-9,13-14,16H,7,10-12H2,1-5H3,(H,24,31)(H,28,29).

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

4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide has a molecular weight of 485.61 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,6-dimethoxyphenyl)-5-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanylamino]-1,2,4-triazol-3-yl]-N-methylbutanamide is sourced from PubChem (CID 145397110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).