4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine

C25H20N4O2 — CID 21178960

IUPAC4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])c1cccc(C2=NN(c3ccccc3)CN(c3cccc4ccccc34)C2)c1
InChIInChI=1S/C25H20N4O2/c30-29(31)22-13-6-10-20(16-22)24-17-27(18-28(26-24)21-11-2-1-3-12-21)25-15-7-9-19-8-4-5-14-23(19)25/h1-16H,17-18H2
InChIKeyBBCDUWWLPSGIPF-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.44
Rot. Bonds4

About 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine

4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine (PubChem CID 21178960) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine.

Molecular Properties

Compound Name4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine
PubChem CID21178960
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])c1cccc(C2=NN(c3ccccc3)CN(c3cccc4ccccc34)C2)c1
InChIInChI=1S/C25H20N4O2/c30-29(31)22-13-6-10-20(16-22)24-17-27(18-28(26-24)21-11-2-1-3-12-21)25-15-7-9-19-8-4-5-14-23(19)25/h1-16H,17-18H2
InChIKeyBBCDUWWLPSGIPF-UHFFFAOYSA-N
XLogP5.44
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-Naphthalen-1-yl-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 76308067
3-(Biphenyl-4-yl)-5-(3-nitrophenyl)-1-phenyl-4,5-dihydro-1h-pyrazole
CID 23583182
CID 177506712
CID 177506712
4-methyl-5'-(4-nitrophenyl)-2,3'-diphenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazole]
CID 3951658
4-ethyl-5'-(4-nitrophenyl)-2,3'-diphenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazole]
CID 3745996
N-dodecyl-4-[5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]naphthalen-1-amine
CID 20070108
N,N-dimethyl-4-[5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]naphthalen-1-amine
CID 20070144
1-(Cyclohexylmethyl)-4-naphthalen-1-yl-6-nitroquinazolin-2-one
CID 21547455
3-Benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one
CID 69403828
3-Benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 69404834
5-Cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one
CID 69405129
3-Benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione
CID 87814924

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine?
The IUPAC name of 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine (CID 21178960) is 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine.
What is the SMILES notation for 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine?
The canonical SMILES for 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine is O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)CN(c3cccc4ccccc34)C2)c1.
What is the InChIKey of 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine?
The InChIKey is BBCDUWWLPSGIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c30-29(31)22-13-6-10-20(16-22)24-17-27(18-28(26-24)21-11-2-1-3-12-21)25-15-7-9-19-8-4-5-14-23(19)25/h1-16H,17-18H2.
What are the key properties of 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine?
4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine has a molecular weight of 408.46 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine is sourced from PubChem (CID 21178960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).