7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C16H11Br2ClFN5 — CID 137036802

IUPAC7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)c(Cl)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIInChI=1S/C16H11Br2ClFN5/c17-9-3-1-2-8(6-9)12-7-13(25-16(21-12)22-23-24-25)14-11(20)5-4-10(18)15(14)19/h1-6,12-13H,7H2,(H,21,22,24)
InChIKeyUGMSOXCXNNZVMH-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.14
Rot. Bonds2

About 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 137036802) has the molecular formula C16H11Br2ClFN5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID137036802
Molecular FormulaC16H11Br2ClFN5
Molecular Weight487.56 g/mol
Exact Mass484.91
IUPAC Name7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)c(Cl)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIInChI=1S/C16H11Br2ClFN5/c17-9-3-1-2-8(6-9)12-7-13(25-16(21-12)22-23-24-25)14-11(20)5-4-10(18)15(14)19/h1-6,12-13H,7H2,(H,21,22,24)
InChIKeyUGMSOXCXNNZVMH-UHFFFAOYSA-N
XLogP5.14
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137144285
(5S,7R)-5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 1278684
5-(3-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3244568
7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135732807
(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667416
(5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135950841
(5R,7S)-5-(3-bromo-5-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137036816
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 4099627
(5R,7S)-5-(3-bromophenyl)-7-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667452
(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667412
7-(2,4-dichlorophenyl)-5-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3341711
(5R,7R)-5-(2,4-dichlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135845518

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 137036802) is 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Fc1ccc(Br)c(Cl)c1C1CC(c2cccc(Br)c2)Nc2nnnn21.
What is the InChIKey of 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is UGMSOXCXNNZVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2ClFN5/c17-9-3-1-2-8(6-9)12-7-13(25-16(21-12)22-23-24-25)14-11(20)5-4-10(18)15(14)19/h1-6,12-13H,7H2,(H,21,22,24).
What are the key properties of 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 487.56 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137036802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).