(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C16H11FN6O2 — CID 758413

IUPAC(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2=C[C@@H](c3ccccc3F)n3nnnc3N2)c1
InChIInChI=1S/C16H11FN6O2/c17-13-7-2-1-6-12(13)15-9-14(18-16-19-20-21-22(15)16)10-4-3-5-11(8-10)23(24)25/h1-9,15H,(H,18,19,21)/t15-/m0/s1
InChIKeyRBKNCSKCRKYQDS-HNNXBMFYSA-N
MW338.30 g/mol
LogP2.78
Rot. Bonds3

About (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 758413) has the molecular formula C16H11FN6O2 and a molecular weight of 338.30 g/mol. Its IUPAC name is (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID758413
Molecular FormulaC16H11FN6O2
Molecular Weight338.30 g/mol
Exact Mass338.09
IUPAC Name(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2=C[C@@H](c3ccccc3F)n3nnnc3N2)c1
InChIInChI=1S/C16H11FN6O2/c17-13-7-2-1-6-12(13)15-9-14(18-16-19-20-21-22(15)16)10-4-3-5-11(8-10)23(24)25/h1-9,15H,(H,18,19,21)/t15-/m0/s1
InChIKeyRBKNCSKCRKYQDS-HNNXBMFYSA-N
XLogP2.78
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.78
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

1-Benzyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole
CID 90683070
7-(2-Fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3638583
5-(4-Fluorophenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2921054
4-[5-(4-fluorophenyl)-3,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2922188
7-(2-Fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrote
CID 2968242
7-(2-Fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2968788
7-(2-Fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2970028
5,7-Bis(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3452280
7-(5-Bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 3501728
7-(5-Bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4199077
7-(2-Chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4408345
5-(2,4-Difluorophenyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4410250

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 758413) is (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cccc(C2=C[C@@H](c3ccccc3F)n3nnnc3N2)c1.
What is the InChIKey of (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is RBKNCSKCRKYQDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11FN6O2/c17-13-7-2-1-6-12(13)15-9-14(18-16-19-20-21-22(15)16)10-4-3-5-11(8-10)23(24)25/h1-9,15H,(H,18,19,21)/t15-/m0/s1.
What are the key properties of (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 338.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 758413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).