methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C21H16N8O4S2 — CID 135805843

About methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805843) has the molecular formula C21H16N8O4S2 and a molecular weight of 508.55 g/mol. Its IUPAC name is methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805843
• Molecular Formula: C21H16N8O4S2
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.07
• IUPAC Name: methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H16N8O4S2/c1-33-19(30)16-15(11-34-21-25-23-18(35-21)12-6-3-2-4-7-12)22-20-24-26-27-28(20)17(16)13-8-5-9-14(10-13)29(31)32/h2-10,17H,11H2,1H3,(H,22,24,27)
• InChIKey: ZMXNATHYUCBBQN-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 150.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805843) is methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZMXNATHYUCBBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O4S2/c1-33-19(30)16-15(11-34-21-25-23-18(35-21)12-6-3-2-4-7-12)22-20-24-26-27-28(20)17(16)13-8-5-9-14(10-13)29(31)32/h2-10,17H,11H2,1H3,(H,22,24,27).

What are the key properties of methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).