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

C16H12BrClFN5 — CID 137144285

IUPAC(5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1c(Cl)cccc1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIInChI=1S/C16H12BrClFN5/c17-10-4-1-3-9(7-10)13-8-14(24-16(20-13)21-22-23-24)11-5-2-6-12(18)15(11)19/h1-7,13-14H,8H2,(H,20,21,23)/t13-,14+/m0/s1
InChIKeyOSNZJNICECYWHS-UONOGXRCSA-N
MW408.66 g/mol
LogP4.37
Rot. Bonds2

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

(5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 137144285) has the molecular formula C16H12BrClFN5 and a molecular weight of 408.66 g/mol. Its IUPAC name is (5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID137144285
Molecular FormulaC16H12BrClFN5
Molecular Weight408.66 g/mol
Exact Mass406.99
IUPAC Name(5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1c(Cl)cccc1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIInChI=1S/C16H12BrClFN5/c17-10-4-1-3-9(7-10)13-8-14(24-16(20-13)21-22-23-24)11-5-2-6-12(18)15(11)19/h1-7,13-14H,8H2,(H,20,21,23)/t13-,14+/m0/s1
InChIKeyOSNZJNICECYWHS-UONOGXRCSA-N
XLogP4.37
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7R)-5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 1278684
7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137036802
(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667412
5-(3-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3244568
(5R,7S)-5-(3-bromophenyl)-7-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667452
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
7-(2,4-dichlorophenyl)-5-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3341711
(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
5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137143098
(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 (5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 137144285) is (5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Fc1c(Cl)cccc1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21.
What is the InChIKey of (5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is OSNZJNICECYWHS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H12BrClFN5/c17-10-4-1-3-9(7-10)13-8-14(24-16(20-13)21-22-23-24)11-5-2-6-12(18)15(11)19/h1-7,13-14H,8H2,(H,20,21,23)/t13-,14+/m0/s1.
What are the key properties of (5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 408.66 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137144285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).