N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline

C16H15N5O2 — CID 122190587

IUPACN,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline
SMILESCN(C)c1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C16H15N5O2/c1-19(2)13-6-4-7-14(10-13)20-11-16(17-18-20)12-5-3-8-15(9-12)21(22)23/h3-11H,1-2H3
InChIKeyJXIHYINCPWIRPL-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.91
Rot. Bonds4

About N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline

N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline (PubChem CID 122190587) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline
PubChem CID122190587
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC NameN,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline
SMILESCN(C)c1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C16H15N5O2/c1-19(2)13-6-4-7-14(10-13)20-11-16(17-18-20)12-5-3-8-15(9-12)21(22)23/h3-11H,1-2H3
InChIKeyJXIHYINCPWIRPL-UHFFFAOYSA-N
XLogP2.91
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline?
The IUPAC name of N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline (CID 122190587) is N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline.
What is the SMILES notation for N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline?
The canonical SMILES for N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline is CN(C)c1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1.
What is the InChIKey of N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline?
The InChIKey is JXIHYINCPWIRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-19(2)13-6-4-7-14(10-13)20-11-16(17-18-20)12-5-3-8-15(9-12)21(22)23/h3-11H,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline?
N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline has a molecular weight of 309.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline is sourced from PubChem (CID 122190587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).