5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C16H12Br2FN5 — CID 136628579

IUPAC5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1cc(Br)cc(C2CC(c3cccc(Br)c3)n3nnnc3N2)c1
InChIInChI=1S/C16H12Br2FN5/c17-11-3-1-2-9(4-11)15-8-14(20-16-21-22-23-24(15)16)10-5-12(18)7-13(19)6-10/h1-7,14-15H,8H2,(H,20,21,23)
InChIKeyKYKKWYKMGWBEJU-UHFFFAOYSA-N
MW453.11 g/mol
LogP4.48
Rot. Bonds2

About 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136628579) has the molecular formula C16H12Br2FN5 and a molecular weight of 453.11 g/mol. Its IUPAC name is 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID136628579
Molecular FormulaC16H12Br2FN5
Molecular Weight453.11 g/mol
Exact Mass450.94
IUPAC Name5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1cc(Br)cc(C2CC(c3cccc(Br)c3)n3nnnc3N2)c1
InChIInChI=1S/C16H12Br2FN5/c17-11-3-1-2-9(4-11)15-8-14(20-16-21-22-23-24(15)16)10-5-12(18)7-13(19)6-10/h1-7,14-15H,8H2,(H,20,21,23)
InChIKeyKYKKWYKMGWBEJU-UHFFFAOYSA-N
XLogP4.48
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.11
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5s,7r)-5,7-Bis(3-Bromophenyl)-4,5,6,7-Tetrahydrotetrazolo[1,5-A]pyrimidine
CID 136075559
5,7-Bis(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 663132
7-(4-Ethylphenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3794549
(5S,7R)-5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 1278684
5-(3-Bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3236829
5-(3-Bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135732805
5,7-Bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135732822
(5S,7R)-5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136268869
5-(3-Bromophenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136268870
(5S,7R)-5-(3-bromophenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136268871
(5S,7R)-5-(3-bromo-5-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136268873
5-(3-Bromophenyl)-7-(2-iodophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136268875

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 136628579) is 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Fc1cc(Br)cc(C2CC(c3cccc(Br)c3)n3nnnc3N2)c1.
What is the InChIKey of 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is KYKKWYKMGWBEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2FN5/c17-11-3-1-2-9(4-11)15-8-14(20-16-21-22-23-24(15)16)10-5-12(18)7-13(19)6-10/h1-7,14-15H,8H2,(H,20,21,23).
What are the key properties of 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 453.11 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136628579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).