5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C18H16N6O2 — CID 2969290

IUPAC5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=CC(c3cccc([N+](=O)[O-])c3)n3nnnc3N2)cc1C
InChIInChI=1S/C18H16N6O2/c1-11-6-7-13(8-12(11)2)16-10-17(23-18(19-16)20-21-22-23)14-4-3-5-15(9-14)24(25)26/h3-10,17H,1-2H3,(H,19,20,22)
InChIKeyIRBKHFIKQLNKKC-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.25
Rot. Bonds3

About 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 2969290) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID2969290
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=CC(c3cccc([N+](=O)[O-])c3)n3nnnc3N2)cc1C
InChIInChI=1S/C18H16N6O2/c1-11-6-7-13(8-12(11)2)16-10-17(23-18(19-16)20-21-22-23)14-4-3-5-15(9-14)24(25)26/h3-10,17H,1-2H3,(H,19,20,22)
InChIKeyIRBKHFIKQLNKKC-UHFFFAOYSA-N
XLogP3.25
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3723397
5-(4-bromophenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4099532
7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2968242
(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 758413
7-(4-bromophenyl)-5-(3,4-dimethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4188889
(7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736323
(7S)-7-(3-methylphenyl)-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736455
(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 1422464
7-(3-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4586822
7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4199077
5-(4-chlorophenyl)-7-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4074380
(7S)-5-(4-methylphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 686429

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 2969290) is 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is Cc1ccc(C2=CC(c3cccc([N+](=O)[O-])c3)n3nnnc3N2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is IRBKHFIKQLNKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-11-6-7-13(8-12(11)2)16-10-17(23-18(19-16)20-21-22-23)14-4-3-5-15(9-14)24(25)26/h3-10,17H,1-2H3,(H,19,20,22).
What are the key properties of 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 348.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2969290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).