(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

C19H19ClFN5 — CID 135682859

IUPAC(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
SMILESCCc1ccc([C@H]2C[C@@H](c3c(F)cccc3Cl)n3nc(N)nc3N2)cc1
InChIInChI=1S/C19H19ClFN5/c1-2-11-6-8-12(9-7-11)15-10-16(17-13(20)4-3-5-14(17)21)26-19(23-15)24-18(22)25-26/h3-9,15-16H,2,10H2,1H3,(H3,22,23,24,25)/t15-,16+/m1/s1
InChIKeyZMZSDUXQWHFEHW-CVEARBPZSA-N
MW371.85 g/mol
LogP4.36
Rot. Bonds3

About (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

(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 (PubChem CID 135682859) has the molecular formula C19H19ClFN5 and a molecular weight of 371.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135682859
Molecular FormulaC19H19ClFN5
Molecular Weight371.85 g/mol
Exact Mass371.13
IUPAC Name(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
SMILESCCc1ccc([C@H]2C[C@@H](c3c(F)cccc3Cl)n3nc(N)nc3N2)cc1
InChIInChI=1S/C19H19ClFN5/c1-2-11-6-8-12(9-7-11)15-10-16(17-13(20)4-3-5-14(17)21)26-19(23-15)24-18(22)25-26/h3-9,15-16H,2,10H2,1H3,(H3,22,23,24,25)/t15-,16+/m1/s1
InChIKeyZMZSDUXQWHFEHW-CVEARBPZSA-N
XLogP4.36
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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,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
(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
(5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937113
7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4611611
(5S,7R)-7-(4-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 936558
(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 753501
7-(2-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422
(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
(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
(5R,7S)-5-(2-chlorophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682894

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc([C@H]2C[C@@H](c3c(F)cccc3Cl)n3nc(N)nc3N2)cc1.
What is the InChIKey of (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?
The InChIKey is ZMZSDUXQWHFEHW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H19ClFN5/c1-2-11-6-8-12(9-7-11)15-10-16(17-13(20)4-3-5-14(17)21)26-19(23-15)24-18(22)25-26/h3-9,15-16H,2,10H2,1H3,(H3,22,23,24,25)/t15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.85 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135682859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).