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

C16H14BrN5 — CID 3236829

IUPAC5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESBrc1cccc(C2CC(c3ccccc3)n3nnnc3N2)c1
InChIInChI=1S/C16H14BrN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)
InChIKeyBIFUUINQYFIGMS-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.58
Rot. Bonds2

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

5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 3236829) has the molecular formula C16H14BrN5 and a molecular weight of 356.23 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID3236829
Molecular FormulaC16H14BrN5
Molecular Weight356.23 g/mol
Exact Mass355.04
IUPAC Name5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESBrc1cccc(C2CC(c3ccccc3)n3nnnc3N2)c1
InChIInChI=1S/C16H14BrN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)
InChIKeyBIFUUINQYFIGMS-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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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 3236829) is 5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Brc1cccc(C2CC(c3ccccc3)n3nnnc3N2)c1.
What is the InChIKey of 5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is BIFUUINQYFIGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21).
What are the key properties of 5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
5-(3-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-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3236829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).