(5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C17H14BrClFN5 — CID 136813993

IUPAC(5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2n(n1)[C@@H](c1c(F)cccc1Cl)C[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C17H14BrClFN5/c18-10-6-4-9(5-7-10)13-8-14(15-11(19)2-1-3-12(15)20)25-17(22-13)23-16(21)24-25/h1-7,13-14H,8H2,(H3,21,22,23,24)/t13-,14+/m0/s1
InChIKeyJUPSJZLFMGUQSX-UONOGXRCSA-N
MW422.69 g/mol
LogP4.56
Rot. Bonds2

About (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

(5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 136813993) has the molecular formula C17H14BrClFN5 and a molecular weight of 422.69 g/mol. Its IUPAC name is (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID136813993
Molecular FormulaC17H14BrClFN5
Molecular Weight422.69 g/mol
Exact Mass421.01
IUPAC Name(5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2n(n1)[C@@H](c1c(F)cccc1Cl)C[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C17H14BrClFN5/c18-10-6-4-9(5-7-10)13-8-14(15-11(19)2-1-3-12(15)20)25-17(22-13)23-16(21)24-25/h1-7,13-14H,8H2,(H3,21,22,23,24)/t13-,14+/m0/s1
InChIKeyJUPSJZLFMGUQSX-UONOGXRCSA-N
XLogP4.56
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.69
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine with MolForge

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Related Compounds

7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3825021
(5S,7S)-7-(2-chloro-6-fluorophenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682860
(5R,7S)-7-(2-chloro-6-fluorophenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682859
(5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135777687
(5S,7S)-7-(3-bromophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682901
(5R,7S)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1290077
(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 753501
(5S,7R)-7-(4-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 936558
(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
(5S,7R)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 934726
(5S,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 934722
7-(2-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 136813993) is (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Nc1nc2n(n1)[C@@H](c1c(F)cccc1Cl)C[C@@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is JUPSJZLFMGUQSX-UONOGXRCSA-N. The full InChI is InChI=1S/C17H14BrClFN5/c18-10-6-4-9(5-7-10)13-8-14(15-11(19)2-1-3-12(15)20)25-17(22-13)23-16(21)24-25/h1-7,13-14H,8H2,(H3,21,22,23,24)/t13-,14+/m0/s1.
What are the key properties of (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 422.69 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 136813993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).