4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol

C27H35N7O4S — CID 145191497

About 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol

4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol (PubChem CID 145191497) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol
• PubChem CID: 145191497
• Molecular Formula: C27H35N7O4S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.25
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol
• SMILES: CC(O)CO.COc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C24H27N7O2S.C3H8O2/c1-15-9-18(14-25-11-15)23-28-29-24(30-34-17(3)10-21-26-12-16(2)13-27-21)31(23)22-19(32-4)7-6-8-20(22)33-5;1-3(5)2-4/h6-9,11-14,17H,10H2,1-5H3,(H,29,30);3-5H,2H2,1H3
• InChIKey: BKOCJFIIVMKBGO-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 140.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
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)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol (CID 145191497) is 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol is CC(O)CO.COc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(C)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol?

The InChIKey is BKOCJFIIVMKBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S.C3H8O2/c1-15-9-18(14-25-11-15)23-28-29-24(30-34-17(3)10-21-26-12-16(2)13-27-21)31(23)22-19(32-4)7-6-8-20(22)33-5;1-3(5)2-4/h6-9,11-14,17H,10H2,1-5H3,(H,29,30);3-5H,2H2,1H3.

What are the key properties of 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol?

4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol has a molecular weight of 553.69 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[1-(5-methylpyrimidin-2-yl)propan-2-ylsulfanyl]-1,2,4-triazol-3-amine;propane-1,2-diol is sourced from PubChem (CID 145191497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).