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

C21H15N5O4 — CID 45378581

IUPAC4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2)c1
InChIInChI=1S/C21H15N5O4/c27-25(28)18-10-4-8-16(12-18)20-22-23-21(17-9-5-11-19(13-17)26(29)30)24(20)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyCYSGPJBKATUTCQ-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.48
Rot. Bonds6

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

4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole (PubChem CID 45378581) has the molecular formula C21H15N5O4 and a molecular weight of 401.38 g/mol. Its IUPAC name is 4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole
PubChem CID45378581
Molecular FormulaC21H15N5O4
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC Name4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2)c1
InChIInChI=1S/C21H15N5O4/c27-25(28)18-10-4-8-16(12-18)20-22-23-21(17-9-5-11-19(13-17)26(29)30)24(20)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyCYSGPJBKATUTCQ-UHFFFAOYSA-N
XLogP4.48
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.48
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'}

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Related Compounds

3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2326909
4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
2,4-Bis(3-nitrophenyl)-1,3,5-triazine
CID 388433
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
5-(3,5-Dinitro-phenyl)-3-phenyl-1H-[1,2,4]triazole
CID 3089181
(Z)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acrylonitrile
CID 12005923
5-(3,5-Dinitrophenyl)-1-[(4-methylphenyl)methyl]tetrazole
CID 137648983
4-Benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 155520099
4-Benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole
CID 155525706
4-Benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole
CID 155525713

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole (CID 45378581) is 4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole is O=[N+]([O-])c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is CYSGPJBKATUTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4/c27-25(28)18-10-4-8-16(12-18)20-22-23-21(17-9-5-11-19(13-17)26(29)30)24(20)14-15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of 4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole?
4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole has a molecular weight of 401.38 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 45378581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).