4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine

C26H32N8O3S — CID 155197492

About 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine (PubChem CID 155197492) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine
• PubChem CID: 155197492
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2ncc(C)cn2)nnc1-c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C26H32N8O3S/c1-15-13-27-24(28-14-15)23(37-5)16(2)38-33-26-32-31-25(21-17-9-6-7-10-18(17)29-30-21)34(26)22-19(35-3)11-8-12-20(22)36-4/h8,11-14,16,23H,6-7,9-10H2,1-5H3,(H,29,30)(H,32,33)
• InChIKey: SIIGCLQWTFHCRY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
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)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine (CID 155197492) is 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2ncc(C)cn2)nnc1-c1n[nH]c2c1CCCC2.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine?

The InChIKey is SIIGCLQWTFHCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-15-13-27-24(28-14-15)23(37-5)16(2)38-33-26-32-31-25(21-17-9-6-7-10-18(17)29-30-21)34(26)22-19(35-3)11-8-12-20(22)36-4/h8,11-14,16,23H,6-7,9-10H2,1-5H3,(H,29,30)(H,32,33).

What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine has a molecular weight of 536.66 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).