(5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C24H22ClN5O — CID 1292852

IUPAC(5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C24H22ClN5O/c25-19-10-6-17(7-11-19)21-14-22(30-24(27-21)28-23(26)29-30)18-8-12-20(13-9-18)31-15-16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H3,26,27,28,29)/t21-,22+/m1/s1
InChIKeyMQIKTEVGFGHYMH-YADHBBJMSA-N
MW431.93 g/mol
LogP5.24
Rot. Bonds5

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

(5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 1292852) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is (5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID1292852
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name(5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C24H22ClN5O/c25-19-10-6-17(7-11-19)21-14-22(30-24(27-21)28-23(26)29-30)18-8-12-20(13-9-18)31-15-16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H3,26,27,28,29)/t21-,22+/m1/s1
InChIKeyMQIKTEVGFGHYMH-YADHBBJMSA-N
XLogP5.24
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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,7S)-5-(4-ethoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 931814
(5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 933915
(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937229
(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
(5S,7R)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 934726
(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682867
(5R,7S)-5-(4-chlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682874
(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937722
5-(4-chlorophenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2948683
5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3154584
(5S,7S)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937186

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 1292852) is (5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for (5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Nc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of (5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is MQIKTEVGFGHYMH-YADHBBJMSA-N. The full InChI is InChI=1S/C24H22ClN5O/c25-19-10-6-17(7-11-19)21-14-22(30-24(27-21)28-23(26)29-30)18-8-12-20(13-9-18)31-15-16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H3,26,27,28,29)/t21-,22+/m1/s1.
What are the key properties of (5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 431.93 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 1292852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).