4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane

C23H29N7O2S2 — CID 142359716

About 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane

4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane (PubChem CID 142359716) has the molecular formula C23H29N7O2S2 and a molecular weight of 499.67 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane
• PubChem CID: 142359716
• Molecular Formula: C23H29N7O2S2
• Molecular Weight: 499.67 g/mol
• Exact Mass: 499.18
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane
• SMILES: CC.COc1cccc(OC)c1-n1c(NSCCc2ncc(C)cn2)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C21H23N7O2S2.C2H6/c1-13-10-22-17(23-11-13)8-9-32-27-21-26-25-19(20-24-14(2)12-31-20)28(21)18-15(29-3)6-5-7-16(18)30-4;1-2/h5-7,10-12H,8-9H2,1-4H3,(H,26,27);1-2H3
• InChIKey: ZQIOMXREOJFJCX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	499.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane (CID 142359716) is 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane is CC.COc1cccc(OC)c1-n1c(NSCCc2ncc(C)cn2)nnc1-c1nc(C)cs1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane?

The InChIKey is ZQIOMXREOJFJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S2.C2H6/c1-13-10-22-17(23-11-13)8-9-32-27-21-26-25-19(20-24-14(2)12-31-20)28(21)18-15(29-3)6-5-7-16(18)30-4;1-2/h5-7,10-12H,8-9H2,1-4H3,(H,26,27);1-2H3.

What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane?

4-(2,6-dimethoxyphenyl)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane has a molecular weight of 499.67 g/mol, XLogP of 5.14, 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)-N-[2-(5-methylpyrimidin-2-yl)ethylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine;ethane is sourced from PubChem (CID 142359716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).