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

C18H19N5O — CID 136904620

IUPAC(5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
SMILESCOc1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@H]2N)cc1
InChIInChI=1S/C18H19N5O/c1-24-14-9-7-12(8-10-14)16-15(19)17(13-5-3-2-4-6-13)23-18(22-16)20-11-21-23/h2-11,15-17H,19H2,1H3,(H,20,21,22)/t15-,16-,17-/m0/s1
InChIKeyIWWSVINQONJVDG-ULQDDVLXSA-N
MW321.38 g/mol
LogP2.37
Rot. Bonds3

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

(5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine (PubChem CID 136904620) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine.

Molecular Properties

Compound Name(5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
PubChem CID136904620
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
SMILESCOc1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@H]2N)cc1
InChIInChI=1S/C18H19N5O/c1-24-14-9-7-12(8-10-14)16-15(19)17(13-5-3-2-4-6-13)23-18(22-16)20-11-21-23/h2-11,15-17H,19H2,1H3,(H,20,21,22)/t15-,16-,17-/m0/s1
InChIKeyIWWSVINQONJVDG-ULQDDVLXSA-N
XLogP2.37
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine?
The IUPAC name of (5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine (CID 136904620) is (5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine.
What is the SMILES notation for (5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine?
The canonical SMILES for (5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine is COc1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@H]2N)cc1.
What is the InChIKey of (5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine?
The InChIKey is IWWSVINQONJVDG-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H19N5O/c1-24-14-9-7-12(8-10-14)16-15(19)17(13-5-3-2-4-6-13)23-18(22-16)20-11-21-23/h2-11,15-17H,19H2,1H3,(H,20,21,22)/t15-,16-,17-/m0/s1.
What are the key properties of (5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine?
(5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine has a molecular weight of 321.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine is sourced from PubChem (CID 136904620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).