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

C19H20N4O — CID 931887

IUPAC(5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccccc1[C@H]1C[C@H](c2ccccc2)Nc2ncnn21
InChIInChI=1S/C19H20N4O/c1-2-24-18-11-7-6-10-15(18)17-12-16(14-8-4-3-5-9-14)22-19-20-13-21-23(17)19/h3-11,13,16-17H,2,12H2,1H3,(H,20,21,22)/t16-,17-/m1/s1
InChIKeyIVRXOQCOHPCQKZ-IAGOWNOFSA-N
MW320.40 g/mol
LogP3.82
Rot. Bonds4

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

(5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 931887) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is (5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID931887
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name(5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccccc1[C@H]1C[C@H](c2ccccc2)Nc2ncnn21
InChIInChI=1S/C19H20N4O/c1-2-24-18-11-7-6-10-15(18)17-12-16(14-8-4-3-5-9-14)22-19-20-13-21-23(17)19/h3-11,13,16-17H,2,12H2,1H3,(H,20,21,22)/t16-,17-/m1/s1
InChIKeyIVRXOQCOHPCQKZ-IAGOWNOFSA-N
XLogP3.82
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938320
(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667989
(5R,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667742
(5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667740
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667996
(5R,7R)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667998
(5S,7S)-7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 936531
7-[2-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4640189
(5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664139
(5R,7R)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085788
(5S,7S)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085787

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 931887) is (5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccccc1[C@H]1C[C@H](c2ccccc2)Nc2ncnn21.
What is the InChIKey of (5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IVRXOQCOHPCQKZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H20N4O/c1-2-24-18-11-7-6-10-15(18)17-12-16(14-8-4-3-5-9-14)22-19-20-13-21-23(17)19/h3-11,13,16-17H,2,12H2,1H3,(H,20,21,22)/t16-,17-/m1/s1.
What are the key properties of (5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 320.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 931887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).