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

C16H13BrClN5 — CID 4099627

IUPAC7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3ccc(Br)cc3)n3nnnc3N2)cc1
InChIInChI=1S/C16H13BrClN5/c17-12-5-1-11(2-6-12)15-9-14(10-3-7-13(18)8-4-10)19-16-20-21-22-23(15)16/h1-8,14-15H,9H2,(H,19,20,22)
InChIKeyWJCLOIRSJDGSMA-UHFFFAOYSA-N
MW390.67 g/mol
LogP4.24
Rot. Bonds2

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

7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4099627) has the molecular formula C16H13BrClN5 and a molecular weight of 390.67 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID4099627
Molecular FormulaC16H13BrClN5
Molecular Weight390.67 g/mol
Exact Mass389.00
IUPAC Name7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3ccc(Br)cc3)n3nnnc3N2)cc1
InChIInChI=1S/C16H13BrClN5/c17-12-5-1-11(2-6-12)15-9-14(10-3-7-13(18)8-4-10)19-16-20-21-22-23(15)16/h1-8,14-15H,9H2,(H,19,20,22)
InChIKeyWJCLOIRSJDGSMA-UHFFFAOYSA-N
XLogP4.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 4099627) is 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Clc1ccc(C2CC(c3ccc(Br)cc3)n3nnnc3N2)cc1.
What is the InChIKey of 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is WJCLOIRSJDGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN5/c17-12-5-1-11(2-6-12)15-9-14(10-3-7-13(18)8-4-10)19-16-20-21-22-23(15)16/h1-8,14-15H,9H2,(H,19,20,22).
What are the key properties of 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 390.67 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4099627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).