(3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine

C22H18N6O6 — CID 92905225

IUPAC(3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine
SMILESCc1ccc(N2N=C([N+](=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)N[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N6O6/c1-14-8-10-17(11-9-14)25-21(16-5-3-7-19(13-16)27(31)32)23-20(22(24-25)28(33)34)15-4-2-6-18(12-15)26(29)30/h2-13,20-21,23H,1H3/t20-,21-/m1/s1
InChIKeyIUMHCTKTFYOQKJ-NHCUHLMSSA-N
MW462.42 g/mol
LogP4.25
Rot. Bonds5

About (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine

(3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine (PubChem CID 92905225) has the molecular formula C22H18N6O6 and a molecular weight of 462.42 g/mol. Its IUPAC name is (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine.

Molecular Properties

Compound Name(3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine
PubChem CID92905225
Molecular FormulaC22H18N6O6
Molecular Weight462.42 g/mol
Exact Mass462.13
IUPAC Name(3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine
SMILESCc1ccc(N2N=C([N+](=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)N[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N6O6/c1-14-8-10-17(11-9-14)25-21(16-5-3-7-19(13-16)27(31)32)23-20(22(24-25)28(33)34)15-4-2-6-18(12-15)26(29)30/h2-13,20-21,23H,1H3/t20-,21-/m1/s1
InChIKeyIUMHCTKTFYOQKJ-NHCUHLMSSA-N
XLogP4.25
TPSA157.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
CID 7206652
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
(3S,5R)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
CID 1243614
(3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
CID 1243616
3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 46253326
2-(3-nitrophenyl)-1-phenylimidazolidine
CID 100951360
(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one
CID 95363827
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
5-methyl-3-(2-methylcyclopropyl)-2-(3-nitrophenyl)imidazolidin-4-one
CID 83249591
7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 4540355
(4R)-7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1267005
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine?
The IUPAC name of (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine (CID 92905225) is (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine.
What is the SMILES notation for (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine?
The canonical SMILES for (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine is Cc1ccc(N2N=C([N+](=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)N[C@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine?
The InChIKey is IUMHCTKTFYOQKJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H18N6O6/c1-14-8-10-17(11-9-14)25-21(16-5-3-7-19(13-16)27(31)32)23-20(22(24-25)28(33)34)15-4-2-6-18(12-15)26(29)30/h2-13,20-21,23H,1H3/t20-,21-/m1/s1.
What are the key properties of (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine?
(3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine has a molecular weight of 462.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine is sourced from PubChem (CID 92905225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).