4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

C24H27N7O2S — CID 155481724

About 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (PubChem CID 155481724) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• PubChem CID: 155481724
• Molecular Formula: C24H27N7O2S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NS[C@@H](C)Cc2ncc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C24H27N7O2S/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/h6-9,11-14,17H,10H2,1-5H3,(H,29,30)/t17-/m0/s1
• InChIKey: LSLRYNLMVRAKCA-KRWDZBQOSA-N
• XLogP: 4.44
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.44
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 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (CID 155481724) is 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

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

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NS[C@@H](C)Cc2ncc(C)cn2)nnc1-c1cncc(C)c1.

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

The InChIKey is LSLRYNLMVRAKCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N7O2S/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/h6-9,11-14,17H,10H2,1-5H3,(H,29,30)/t17-/m0/s1.

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

4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine has a molecular weight of 477.59 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 155481724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).