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

C18H19N5O — CID 136857062

IUPAC(5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
SMILESCOc1ccc([C@H]2[C@@H](N)[C@@H](c3ccccc3)Nc3ncnn32)cc1
InChIInChI=1S/C18H19N5O/c1-24-14-9-7-13(8-10-14)17-15(19)16(12-5-3-2-4-6-12)22-18-20-11-21-23(17)18/h2-11,15-17H,19H2,1H3,(H,20,21,22)/t15-,16+,17-/m0/s1
InChIKeyQAKWCDKFQTULHZ-BBWFWOEESA-N
MW321.38 g/mol
LogP2.37
Rot. Bonds3

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

(5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine (PubChem CID 136857062) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine.

Molecular Properties

Compound Name(5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
PubChem CID136857062
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
SMILESCOc1ccc([C@H]2[C@@H](N)[C@@H](c3ccccc3)Nc3ncnn32)cc1
InChIInChI=1S/C18H19N5O/c1-24-14-9-7-13(8-10-14)17-15(19)16(12-5-3-2-4-6-12)22-18-20-11-21-23(17)18/h2-11,15-17H,19H2,1H3,(H,20,21,22)/t15-,16+,17-/m0/s1
InChIKeyQAKWCDKFQTULHZ-BBWFWOEESA-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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Related Compounds

(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
5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
CID 135573107
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
7-(3-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 662744
5-(4-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2948689
(5R,7R)-5-(4-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758640
(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938320
(5S,6S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136934104
(5S,7S)-5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168635
(5S,7R)-7-(furan-2-yl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931988
N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 136887933
5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947519

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine?
The IUPAC name of (5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine (CID 136857062) is (5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine.
What is the SMILES notation for (5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine?
The canonical SMILES for (5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine is COc1ccc([C@H]2[C@@H](N)[C@@H](c3ccccc3)Nc3ncnn32)cc1.
What is the InChIKey of (5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine?
The InChIKey is QAKWCDKFQTULHZ-BBWFWOEESA-N. The full InChI is InChI=1S/C18H19N5O/c1-24-14-9-7-13(8-10-14)17-15(19)16(12-5-3-2-4-6-12)22-18-20-11-21-23(17)18/h2-11,15-17H,19H2,1H3,(H,20,21,22)/t15-,16+,17-/m0/s1.
What are the key properties of (5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine?
(5R,6S,7S)-7-(4-methoxyphenyl)-5-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 (5R,6S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine is sourced from PubChem (CID 136857062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).