4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine

C25H33N5O2S — CID 145191378

About 4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine (PubChem CID 145191378) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
• PubChem CID: 145191378
• Molecular Formula: C25H33N5O2S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.24
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)CC2CC(C)(C)C2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C25H33N5O2S/c1-16-10-19(15-26-14-16)23-27-28-24(29-33-17(2)11-18-12-25(3,4)13-18)30(23)22-20(31-5)8-7-9-21(22)32-6/h7-10,14-15,17-18H,11-13H2,1-6H3,(H,28,29)
• InChIKey: BNXRYEDVOBNZKG-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine (CID 145191378) is 4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine.

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

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)CC2CC(C)(C)C2)nnc1-c1cncc(C)c1.

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

The InChIKey is BNXRYEDVOBNZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-16-10-19(15-26-14-16)23-27-28-24(29-33-17(2)11-18-12-25(3,4)13-18)30(23)22-20(31-5)8-7-9-21(22)32-6/h7-10,14-15,17-18H,11-13H2,1-6H3,(H,28,29).

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

4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine has a molecular weight of 467.64 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[1-(3,3-dimethylcyclobutyl)propan-2-ylsulfanyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 145191378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).