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

C19H19N5O2 — CID 136668194

IUPAC(5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C[C@@H](c3cccc([N+](=O)[O-])c3)n3ncnc3N2)cc1C
InChIInChI=1S/C19H19N5O2/c1-12-6-7-14(8-13(12)2)17-10-18(23-19(22-17)20-11-21-23)15-4-3-5-16(9-15)24(25)26/h3-9,11,17-18H,10H2,1-2H3,(H,20,21,22)/t17-,18+/m1/s1
InChIKeyUNMIVHZCUNWJSY-MSOLQXFVSA-N
MW349.39 g/mol
LogP3.95
Rot. Bonds3

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

(5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136668194) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136668194
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C[C@@H](c3cccc([N+](=O)[O-])c3)n3ncnc3N2)cc1C
InChIInChI=1S/C19H19N5O2/c1-12-6-7-14(8-13(12)2)17-10-18(23-19(22-17)20-11-21-23)15-4-3-5-16(9-15)24(25)26/h3-9,11,17-18H,10H2,1-2H3,(H,20,21,22)/t17-,18+/m1/s1
InChIKeyUNMIVHZCUNWJSY-MSOLQXFVSA-N
XLogP3.95
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.95
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,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668124
(5S,7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668188
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
5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947052
(5R,7S)-5-(4-bromophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785436
5-(4-ethylphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135685994
[(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine
CID 135911863
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
7-(3-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 662744
5-(3,4-dimethylphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135732806
5-(4-chlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616474

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136668194) is (5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc([C@H]2C[C@@H](c3cccc([N+](=O)[O-])c3)n3ncnc3N2)cc1C.
What is the InChIKey of (5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UNMIVHZCUNWJSY-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12-6-7-14(8-13(12)2)17-10-18(23-19(22-17)20-11-21-23)15-4-3-5-16(9-15)24(25)26/h3-9,11,17-18H,10H2,1-2H3,(H,20,21,22)/t17-,18+/m1/s1.
What are the key properties of (5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 349.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136668194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).