N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline

C15H13N5O2 — CID 91678997

IUPACN-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2)c(-n2cnnc2)c1
InChIInChI=1S/C15H13N5O2/c21-20(22)13-6-7-14(15(8-13)19-10-17-18-11-19)16-9-12-4-2-1-3-5-12/h1-8,10-11,16H,9H2
InChIKeyKXKHWJOZLBXFCU-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.79
Rot. Bonds5

About N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline

N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline (PubChem CID 91678997) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline
PubChem CID91678997
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC NameN-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2)c(-n2cnnc2)c1
InChIInChI=1S/C15H13N5O2/c21-20(22)13-6-7-14(15(8-13)19-10-17-18-11-19)16-9-12-4-2-1-3-5-12/h1-8,10-11,16H,9H2
InChIKeyKXKHWJOZLBXFCU-UHFFFAOYSA-N
XLogP2.79
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-benzyl-7-nitroquinolin-4-amine
CID 10084998
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine
CID 11392492
N-benzyl-5-nitro-1H-indazol-3-amine
CID 22567151
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 9186751

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline (CID 91678997) is N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline is O=[N+]([O-])c1ccc(NCc2ccccc2)c(-n2cnnc2)c1.
What is the InChIKey of N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline?
The InChIKey is KXKHWJOZLBXFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c21-20(22)13-6-7-14(15(8-13)19-10-17-18-11-19)16-9-12-4-2-1-3-5-12/h1-8,10-11,16H,9H2.
What are the key properties of N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline?
N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline has a molecular weight of 295.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 91678997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).