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

C18H16N4O4 — CID 1243616

IUPAC(3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
SMILESCc1cccc(N2N=C([N+](=O)[O-])[C@@H](c3ccco3)N[C@@H]2c2ccco2)c1
InChIInChI=1S/C18H16N4O4/c1-12-5-2-6-13(11-12)21-17(15-8-4-10-26-15)19-16(14-7-3-9-25-14)18(20-21)22(23)24/h2-11,16-17,19H,1H3/t16-,17+/m1/s1
InChIKeyIDBLEEIPVIDKIW-SJORKVTESA-N
MW352.35 g/mol
LogP3.62
Rot. Bonds3

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

(3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine (PubChem CID 1243616) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine.

Molecular Properties

Compound Name(3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
PubChem CID1243616
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
SMILESCc1cccc(N2N=C([N+](=O)[O-])[C@@H](c3ccco3)N[C@@H]2c2ccco2)c1
InChIInChI=1S/C18H16N4O4/c1-12-5-2-6-13(11-12)21-17(15-8-4-10-26-15)19-16(14-7-3-9-25-14)18(20-21)22(23)24/h2-11,16-17,19H,1H3/t16-,17+/m1/s1
InChIKeyIDBLEEIPVIDKIW-SJORKVTESA-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'}

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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,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
CID 7206652
(3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine
CID 92905225
(2R)-2-(furan-2-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 1009004
(2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 829978
(3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 99901379
7-(furan-2-yl)-1-(3-methylphenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 46298485
2-methyl-1-(3-methylphenyl)-4-nitroimidazole
CID 14906223
5-methyl-2-(3-methylphenyl)-3,4-dihydropyrazol-3-amine
CID 118040280
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827
2-[(1R)-5-methyl-2-nitrocyclohexa-2,4-dien-1-yl]furan
CID 125484491

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine?
The IUPAC name of (3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine (CID 1243616) is (3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine.
What is the SMILES notation for (3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine?
The canonical SMILES for (3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine is Cc1cccc(N2N=C([N+](=O)[O-])[C@@H](c3ccco3)N[C@@H]2c2ccco2)c1.
What is the InChIKey of (3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine?
The InChIKey is IDBLEEIPVIDKIW-SJORKVTESA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12-5-2-6-13(11-12)21-17(15-8-4-10-26-15)19-16(14-7-3-9-25-14)18(20-21)22(23)24/h2-11,16-17,19H,1H3/t16-,17+/m1/s1.
What are the key properties of (3S,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine?
(3S,5S)-3,5-bis(furan-2-yl)-2-(3-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,5S)-3,5-bis(furan-2-yl)-2-(3-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine is sourced from PubChem (CID 1243616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).