5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C16H14BrN5 — CID 3447781

IUPAC5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESBrc1ccc(C2CC(c3ccccc3)n3nnnc3N2)cc1
InChIInChI=1S/C16H14BrN5/c17-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)
InChIKeyKUZHFFOGPFBYTD-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.58
Rot. Bonds2

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

5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 3447781) has the molecular formula C16H14BrN5 and a molecular weight of 356.23 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID3447781
Molecular FormulaC16H14BrN5
Molecular Weight356.23 g/mol
Exact Mass355.04
IUPAC Name5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESBrc1ccc(C2CC(c3ccccc3)n3nnnc3N2)cc1
InChIInChI=1S/C16H14BrN5/c17-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)
InChIKeyKUZHFFOGPFBYTD-UHFFFAOYSA-N
XLogP3.58
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 4099627
(5S,7R)-5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 1278684
(5R,7R)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 716234
(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 716229
(5R,7S)-5-(3-bromo-5-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137036816
5-(3-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3244568
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146
(5R,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135766965
(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667416
7-(2,4-dichlorophenyl)-5-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3341711
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
(5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135950841

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 3447781) is 5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Brc1ccc(C2CC(c3ccccc3)n3nnnc3N2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is KUZHFFOGPFBYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5/c17-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21).
What are the key properties of 5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 356.23 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3447781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).