(5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H13BrFN5 — CID 136785472

IUPAC(5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(Br)c1[C@@H]1C[C@H](c2cccnc2)Nc2ncnn21
InChIInChI=1S/C16H13BrFN5/c17-11-4-1-5-12(18)15(11)14-7-13(10-3-2-6-19-8-10)22-16-20-9-21-23(14)16/h1-6,8-9,13-14H,7H2,(H,20,21,22)/t13-,14+/m1/s1
InChIKeyQTNPNNZEDCPQJI-KGLIPLIRSA-N
MW374.22 g/mol
LogP3.72
Rot. Bonds2

About (5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136785472) has the molecular formula C16H13BrFN5 and a molecular weight of 374.22 g/mol. Its IUPAC name is (5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136785472
Molecular FormulaC16H13BrFN5
Molecular Weight374.22 g/mol
Exact Mass373.03
IUPAC Name(5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(Br)c1[C@@H]1C[C@H](c2cccnc2)Nc2ncnn21
InChIInChI=1S/C16H13BrFN5/c17-11-4-1-5-12(18)15(11)14-7-13(10-3-2-6-19-8-10)22-16-20-9-21-23(14)16/h1-6,8-9,13-14H,7H2,(H,20,21,22)/t13-,14+/m1/s1
InChIKeyQTNPNNZEDCPQJI-KGLIPLIRSA-N
XLogP3.72
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664037
(5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135682847
5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137143098
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
(5R,7S)-7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1304240
(5R,7R)-7-(2-chloro-6-fluorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668187
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146
5-(4-chlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616474
7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4611611
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
(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

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (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) is (5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1cccc(Br)c1[C@@H]1C[C@H](c2cccnc2)Nc2ncnn21.
What is the InChIKey of (5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QTNPNNZEDCPQJI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H13BrFN5/c17-11-4-1-5-12(18)15(11)14-7-13(10-3-2-6-19-8-10)22-16-20-9-21-23(14)16/h1-6,8-9,13-14H,7H2,(H,20,21,22)/t13-,14+/m1/s1.
What are the key properties of (5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 374.22 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136785472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).