4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine

C24H30N8O3S — CID 142359629

About 4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine (PubChem CID 142359629) has the molecular formula C24H30N8O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
• PubChem CID: 142359629
• Molecular Formula: C24H30N8O3S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
• SMILES: CCOC(c1ncc(C)cn1)C(C)SNc1nnc(-c2ccn(C)n2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C24H30N8O3S/c1-7-35-21(22-25-13-15(2)14-26-22)16(3)36-30-24-28-27-23(17-11-12-31(4)29-17)32(24)20-18(33-5)9-8-10-19(20)34-6/h8-14,16,21H,7H2,1-6H3,(H,28,30)
• InChIKey: KFIITPPMKYISSB-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 114.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine (CID 142359629) is 4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine.

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

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine is CCOC(c1ncc(C)cn1)C(C)SNc1nnc(-c2ccn(C)n2)n1-c1c(OC)cccc1OC.

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

The InChIKey is KFIITPPMKYISSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O3S/c1-7-35-21(22-25-13-15(2)14-26-22)16(3)36-30-24-28-27-23(17-11-12-31(4)29-17)32(24)20-18(33-5)9-8-10-19(20)34-6/h8-14,16,21H,7H2,1-6H3,(H,28,30).

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

4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine has a molecular weight of 510.62 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[1-ethoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 142359629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).