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

C16H13Br2N5 — CID 135732822

IUPAC5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESBrc1cccc(C2CC(c3cccc(Br)c3)n3nnnc3N2)c1
InChIInChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)
InChIKeyJHRYBPMSBXHLJL-UHFFFAOYSA-N
MW435.12 g/mol
LogP4.34
Rot. Bonds2

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

5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 135732822) has the molecular formula C16H13Br2N5 and a molecular weight of 435.12 g/mol. Its IUPAC name is 5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID135732822
Molecular FormulaC16H13Br2N5
Molecular Weight435.12 g/mol
Exact Mass432.95
IUPAC Name5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESBrc1cccc(C2CC(c3cccc(Br)c3)n3nnnc3N2)c1
InChIInChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)
InChIKeyJHRYBPMSBXHLJL-UHFFFAOYSA-N
XLogP4.34
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.12
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 135732822) is 5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Brc1cccc(C2CC(c3cccc(Br)c3)n3nnnc3N2)c1.
What is the InChIKey of 5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is JHRYBPMSBXHLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22).
What are the key properties of 5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 435.12 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135732822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).