(5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C19H16N6O — CID 135914102

IUPAC(5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)n2ncnc2N[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H16N6O/c20-10-16-17(24-19-22-12-23-25(19)18(16)21)14-6-8-15(9-7-14)26-11-13-4-2-1-3-5-13/h1-9,12,17H,11,21H2,(H,22,23,24)/t17-/m1/s1
InChIKeyWJHASJYLRLOERM-QGZVFWFLSA-N
MW344.38 g/mol
LogP2.67
Rot. Bonds4

About (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

(5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 135914102) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID135914102
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name(5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)n2ncnc2N[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H16N6O/c20-10-16-17(24-19-22-12-23-25(19)18(16)21)14-6-8-15(9-7-14)26-11-13-4-2-1-3-5-13/h1-9,12,17H,11,21H2,(H,22,23,24)/t17-/m1/s1
InChIKeyWJHASJYLRLOERM-QGZVFWFLSA-N
XLogP2.67
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135914103
(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129416
7-amino-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
CID 3603328
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(2S)-2-(4-phenylmethoxyphenyl)azetidine;hydrochloride
CID 171196929
(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101606
(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126132488
(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2196151
1-phenyl-3-(4-phenylmethoxyphenyl)pyrrolidine-2,4-dione
CID 57032337
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240
(1'S,5'R,6'R)-2'-amino-6'-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7343860

Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 135914102) is (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is N#CC1=C(N)n2ncnc2N[C@@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is WJHASJYLRLOERM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16N6O/c20-10-16-17(24-19-22-12-23-25(19)18(16)21)14-6-8-15(9-7-14)26-11-13-4-2-1-3-5-13/h1-9,12,17H,11,21H2,(H,22,23,24)/t17-/m1/s1.
What are the key properties of (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
(5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 344.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135914102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).