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

C19H21N5O — CID 933915

IUPAC(5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(N)nn32)cc1
InChIInChI=1S/C19H21N5O/c1-2-25-15-10-8-14(9-11-15)17-12-16(13-6-4-3-5-7-13)21-19-22-18(20)23-24(17)19/h3-11,16-17H,2,12H2,1H3,(H3,20,21,22,23)/t16-,17+/m0/s1
InChIKeyYEIHYELBQSIPCC-DLBZAZTESA-N
MW335.41 g/mol
LogP3.41
Rot. Bonds4

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

(5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 933915) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID933915
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(N)nn32)cc1
InChIInChI=1S/C19H21N5O/c1-2-25-15-10-8-14(9-11-15)17-12-16(13-6-4-3-5-7-13)21-19-22-18(20)23-24(17)19/h3-11,16-17H,2,12H2,1H3,(H3,20,21,22,23)/t16-,17+/m0/s1
InChIKeyYEIHYELBQSIPCC-DLBZAZTESA-N
XLogP3.41
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7S)-5-(4-ethoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 931814
(5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 936119
(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,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937722
(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
(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,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
(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
(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
7-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3711164

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 933915) is (5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for (5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is CCOc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(N)nn32)cc1.
What is the InChIKey of (5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is YEIHYELBQSIPCC-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21N5O/c1-2-25-15-10-8-14(9-11-15)17-12-16(13-6-4-3-5-7-13)21-19-22-18(20)23-24(17)19/h3-11,16-17H,2,12H2,1H3,(H3,20,21,22,23)/t16-,17+/m0/s1.
What are the key properties of (5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 335.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 933915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).