N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine

C23H30ClN7O2S — CID 155052306

About N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine

N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine (PubChem CID 155052306) has the molecular formula C23H30ClN7O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine
• PubChem CID: 155052306
• Molecular Formula: C23H30ClN7O2S
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.19
• IUPAC Name: N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(C)c2ncc(Cl)cn2)nnc1C1CCN(C)C1
• InChI: InChI=1S/C23H30ClN7O2S/c1-14(21-25-11-17(24)12-26-21)15(2)34-29-23-28-27-22(16-9-10-30(3)13-16)31(23)20-18(32-4)7-6-8-19(20)33-5/h6-8,11-12,14-16H,9-10,13H2,1-5H3,(H,28,29)
• InChIKey: TZFKTFWGKMNOHN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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 N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine (CID 155052306) is N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine?

The canonical SMILES for N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(C)c2ncc(Cl)cn2)nnc1C1CCN(C)C1.

What is the InChIKey of N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine?

The InChIKey is TZFKTFWGKMNOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O2S/c1-14(21-25-11-17(24)12-26-21)15(2)34-29-23-28-27-22(16-9-10-30(3)13-16)31(23)20-18(32-4)7-6-8-19(20)33-5/h6-8,11-12,14-16H,9-10,13H2,1-5H3,(H,28,29).

What are the key properties of N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine?

N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine has a molecular weight of 504.06 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155052306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).