3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole

C39H27N5O4 — CID 141475132

IUPAC3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C39H27N5O4/c45-43(46)35-22-16-28(17-23-35)37-40-41-38(29-18-24-36(25-19-29)44(47)48)42(37)34-26-20-33(21-27-34)39(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-27H
InChIKeyVNGXYVIHSCPNPD-UHFFFAOYSA-N
MW629.68 g/mol
LogP8.80
Rot. Bonds9

About 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole

3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole (PubChem CID 141475132) has the molecular formula C39H27N5O4 and a molecular weight of 629.68 g/mol. Its IUPAC name is 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole
PubChem CID141475132
Molecular FormulaC39H27N5O4
Molecular Weight629.68 g/mol
Exact Mass629.21
IUPAC Name3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C39H27N5O4/c45-43(46)35-22-16-28(17-23-35)37-40-41-38(29-18-24-36(25-19-29)44(47)48)42(37)34-26-20-33(21-27-34)39(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-27H
InChIKeyVNGXYVIHSCPNPD-UHFFFAOYSA-N
XLogP8.80
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 58.80
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene
CID 160674635
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine
CID 139221830
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1129172
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole
CID 174944724
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole (CID 141475132) is 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole is O=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole?
The InChIKey is VNGXYVIHSCPNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5O4/c45-43(46)35-22-16-28(17-23-35)37-40-41-38(29-18-24-36(25-19-29)44(47)48)42(37)34-26-20-33(21-27-34)39(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-27H.
What are the key properties of 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole?
3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole has a molecular weight of 629.68 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole is sourced from PubChem (CID 141475132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).