5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H14BrFN4 — CID 137143098

IUPAC5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1C1CC(c2cccc(Br)c2)Nc2ncnn21
InChIInChI=1S/C17H14BrFN4/c18-12-5-3-4-11(8-12)15-9-16(13-6-1-2-7-14(13)19)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyAXMQGNRUMLXCSU-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.33
Rot. Bonds2

About 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 137143098) has the molecular formula C17H14BrFN4 and a molecular weight of 373.23 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID137143098
Molecular FormulaC17H14BrFN4
Molecular Weight373.23 g/mol
Exact Mass372.04
IUPAC Name5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1C1CC(c2cccc(Br)c2)Nc2ncnn21
InChIInChI=1S/C17H14BrFN4/c18-12-5-3-4-11(8-12)15-9-16(13-6-1-2-7-14(13)19)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyAXMQGNRUMLXCSU-UHFFFAOYSA-N
XLogP4.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667515
7-(2-fluorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5012186
(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667507
(5R,7R)-7-(3-bromophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1305810
3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
CID 136727819
(5R,7R)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085788
(5S,7S)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085787
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146
(5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785472
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
(5S,7S)-7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 936531
(5S,7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668188

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 137143098) is 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccccc1C1CC(c2cccc(Br)c2)Nc2ncnn21.
What is the InChIKey of 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is AXMQGNRUMLXCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4/c18-12-5-3-4-11(8-12)15-9-16(13-6-1-2-7-14(13)19)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22).
What are the key properties of 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 373.23 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137143098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).