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

C16H12N6O2 — CID 3723397

IUPAC7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2C=C(c3ccccc3)Nc3nnnn32)c1
InChIInChI=1S/C16H12N6O2/c23-22(24)13-8-4-7-12(9-13)15-10-14(11-5-2-1-3-6-11)17-16-18-19-20-21(15)16/h1-10,15H,(H,17,18,20)
InChIKeyPFFMMLVDTRUIGI-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.64
Rot. Bonds3

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

7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 3723397) has the molecular formula C16H12N6O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID3723397
Molecular FormulaC16H12N6O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2C=C(c3ccccc3)Nc3nnnn32)c1
InChIInChI=1S/C16H12N6O2/c23-22(24)13-8-4-7-12(9-13)15-10-14(11-5-2-1-3-6-11)17-16-18-19-20-21(15)16/h1-10,15H,(H,17,18,20)
InChIKeyPFFMMLVDTRUIGI-UHFFFAOYSA-N
XLogP2.64
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.64
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

5-(4-bromophenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4099532
5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2969290
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
(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 1422464
7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4199077
(7R)-5-(3-bromophenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 1251261
5-(3-methoxyphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 661596
(7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736323
(7S)-5-(4-methylphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 686429
(7S)-7-(3-methylphenyl)-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736455
5-(4-chlorophenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3464812

Frequently Asked Questions

What is the IUPAC name of 7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 3723397) is 7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cccc(C2C=C(c3ccccc3)Nc3nnnn32)c1.
What is the InChIKey of 7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is PFFMMLVDTRUIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2/c23-22(24)13-8-4-7-12(9-13)15-10-14(11-5-2-1-3-6-11)17-16-18-19-20-21(15)16/h1-10,15H,(H,17,18,20).
What are the key properties of 7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 320.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3723397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).