2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine

C19H13ClN6O3S — CID 133467834

About 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine (PubChem CID 133467834) has the molecular formula C19H13ClN6O3S and a molecular weight of 440.87 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
• PubChem CID: 133467834
• Molecular Formula: C19H13ClN6O3S
• Molecular Weight: 440.87 g/mol
• Exact Mass: 440.05
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
• SMILES: COc1ccc(-c2nnc(Sc3ncc([N+](=O)[O-])cn3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C19H13ClN6O3S/c1-29-16-8-2-12(3-9-16)17-23-24-19(25(17)14-6-4-13(20)5-7-14)30-18-21-10-15(11-22-18)26(27)28/h2-11H,1H3
• InChIKey: WFJARKALTHJFHE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 108.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.87
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine (CID 133467834) is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine is COc1ccc(-c2nnc(Sc3ncc([N+](=O)[O-])cn3)n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine?

The InChIKey is WFJARKALTHJFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O3S/c1-29-16-8-2-12(3-9-16)17-23-24-19(25(17)14-6-4-13(20)5-7-14)30-18-21-10-15(11-22-18)26(27)28/h2-11H,1H3.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine?

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine has a molecular weight of 440.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine is sourced from PubChem (CID 133467834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).