N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine

C15H11N7O3 — CID 10854414

IUPACN-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1ccc(CN(c2ccc3nonc3c2)n2cnnc2)cc1
InChIInChI=1S/C15H11N7O3/c23-22(24)12-3-1-11(2-4-12)8-21(20-9-16-17-10-20)13-5-6-14-15(7-13)19-25-18-14/h1-7,9-10H,8H2
InChIKeyDFZVBNPAWLFADM-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.19
Rot. Bonds5

About N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine

N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine (PubChem CID 10854414) has the molecular formula C15H11N7O3 and a molecular weight of 337.30 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine
PubChem CID10854414
Molecular FormulaC15H11N7O3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC NameN-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1ccc(CN(c2ccc3nonc3c2)n2cnnc2)cc1
InChIInChI=1S/C15H11N7O3/c23-22(24)12-3-1-11(2-4-12)8-21(20-9-16-17-10-20)13-5-6-14-15(7-13)19-25-18-14/h1-7,9-10H,8H2
InChIKeyDFZVBNPAWLFADM-UHFFFAOYSA-N
XLogP2.19
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine (CID 10854414) is N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1ccc(CN(c2ccc3nonc3c2)n2cnnc2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine?
The InChIKey is DFZVBNPAWLFADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O3/c23-22(24)12-3-1-11(2-4-12)8-21(20-9-16-17-10-20)13-5-6-14-15(7-13)19-25-18-14/h1-7,9-10H,8H2.
What are the key properties of N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine?
N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine has a molecular weight of 337.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 10854414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).