(5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H21N5O2 — CID 136668124

IUPAC(5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc([C@H]2C[C@H](c3cccc([N+](=O)[O-])c3)n3ncnc3N2)cc1
InChIInChI=1S/C20H21N5O2/c1-13(2)14-6-8-15(9-7-14)18-11-19(24-20(23-18)21-12-22-24)16-4-3-5-17(10-16)25(26)27/h3-10,12-13,18-19H,11H2,1-2H3,(H,21,22,23)/t18-,19-/m1/s1
InChIKeyFGWRIIPIXKOPHG-RTBURBONSA-N
MW363.42 g/mol
LogP4.46
Rot. Bonds4

About (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136668124) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136668124
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc([C@H]2C[C@H](c3cccc([N+](=O)[O-])c3)n3ncnc3N2)cc1
InChIInChI=1S/C20H21N5O2/c1-13(2)14-6-8-15(9-7-14)18-11-19(24-20(23-18)21-12-22-24)16-4-3-5-17(10-16)25(26)27/h3-10,12-13,18-19H,11H2,1-2H3,(H,21,22,23)/t18-,19-/m1/s1
InChIKeyFGWRIIPIXKOPHG-RTBURBONSA-N
XLogP4.46
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668194
(5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785450
(5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1304268
7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4175246
(5S,7R)-7-(3-methylphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938557
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
5-(4-chlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616474
(5R,7S)-5-(4-bromophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785436
5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947052
(5R,7S)-7-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1304001
7-(3-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 662744
[(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine
CID 135911863

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136668124) is (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)c1ccc([C@H]2C[C@H](c3cccc([N+](=O)[O-])c3)n3ncnc3N2)cc1.
What is the InChIKey of (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FGWRIIPIXKOPHG-RTBURBONSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13(2)14-6-8-15(9-7-14)18-11-19(24-20(23-18)21-12-22-24)16-4-3-5-17(10-16)25(26)27/h3-10,12-13,18-19H,11H2,1-2H3,(H,21,22,23)/t18-,19-/m1/s1.
What are the key properties of (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 363.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136668124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).