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

C18H16N4O4 — CID 7206652

IUPAC(3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
SMILESCc1ccc(N2N=C([N+](=O)[O-])[C@H](c3ccco3)N[C@@H]2c2ccco2)cc1
InChIInChI=1S/C18H16N4O4/c1-12-6-8-13(9-7-12)21-17(15-5-3-11-26-15)19-16(14-4-2-10-25-14)18(20-21)22(23)24/h2-11,16-17,19H,1H3/t16-,17-/m0/s1
InChIKeyMDKVOPKYHWFPMG-IRXDYDNUSA-N
MW352.35 g/mol
LogP3.62
Rot. Bonds3

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

(3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine (PubChem CID 7206652) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine.

Molecular Properties

Compound Name(3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
PubChem CID7206652
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
SMILESCc1ccc(N2N=C([N+](=O)[O-])[C@H](c3ccco3)N[C@@H]2c2ccco2)cc1
InChIInChI=1S/C18H16N4O4/c1-12-6-8-13(9-7-12)21-17(15-5-3-11-26-15)19-16(14-4-2-10-25-14)18(20-21)22(23)24/h2-11,16-17,19H,1H3/t16-,17-/m0/s1
InChIKeyMDKVOPKYHWFPMG-IRXDYDNUSA-N
XLogP3.62
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine
CID 92905225
(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7065439
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 7890236
(3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 99901379
methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 15092856
2-[(1R)-5-methyl-2-nitrocyclohexa-2,4-dien-1-yl]furan
CID 125484491
5-(furan-2-yl)-3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 171349522
(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
CID 11905247
methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 15092850

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine?
The IUPAC name of (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine (CID 7206652) is (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine.
What is the SMILES notation for (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine?
The canonical SMILES for (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine is Cc1ccc(N2N=C([N+](=O)[O-])[C@H](c3ccco3)N[C@@H]2c2ccco2)cc1.
What is the InChIKey of (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine?
The InChIKey is MDKVOPKYHWFPMG-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12-6-8-13(9-7-12)21-17(15-5-3-11-26-15)19-16(14-4-2-10-25-14)18(20-21)22(23)24/h2-11,16-17,19H,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine?
(3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine has a molecular weight of 352.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine is sourced from PubChem (CID 7206652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).