4-[3-(3-nitrophenyl)triazol-4-yl]aniline

C14H11N5O2 — CID 21236444

IUPAC4-[3-(3-nitrophenyl)triazol-4-yl]aniline
SMILESNc1ccc(-c2cnnn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H11N5O2/c15-11-6-4-10(5-7-11)14-9-16-17-18(14)12-2-1-3-13(8-12)19(20)21/h1-9H,15H2
InChIKeyDDVAYRBGURRGGS-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.42
Rot. Bonds3

About 4-[3-(3-nitrophenyl)triazol-4-yl]aniline

4-[3-(3-nitrophenyl)triazol-4-yl]aniline (PubChem CID 21236444) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 4-[3-(3-nitrophenyl)triazol-4-yl]aniline.

Molecular Properties

Compound Name4-[3-(3-nitrophenyl)triazol-4-yl]aniline
PubChem CID21236444
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name4-[3-(3-nitrophenyl)triazol-4-yl]aniline
SMILESNc1ccc(-c2cnnn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H11N5O2/c15-11-6-4-10(5-7-11)14-9-16-17-18(14)12-2-1-3-13(8-12)19(20)21/h1-9H,15H2
InChIKeyDDVAYRBGURRGGS-UHFFFAOYSA-N
XLogP2.42
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine
CID 82200113
4-(3-phenyltriazol-4-yl)aniline
CID 53485501
5-(1-adamantyl)-1-(3-nitrophenyl)triazole
CID 2872447
5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole
CID 59430215
4-nitro-2-(5-phenyltriazol-1-yl)phenol
CID 10356396
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
2-methyl-4-(3-phenyltriazol-4-yl)aniline
CID 114689600
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
3-(2,2-dimethylpropyl)-1-(3-nitrophenyl)pyrazol-5-amine
CID 61210624
1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 3746802
2-(3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-amine
CID 65348974
5-nitro-6-(3-phenyltriazol-4-yl)pyridin-2-amine
CID 114691050

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-nitrophenyl)triazol-4-yl]aniline?
The IUPAC name of 4-[3-(3-nitrophenyl)triazol-4-yl]aniline (CID 21236444) is 4-[3-(3-nitrophenyl)triazol-4-yl]aniline.
What is the SMILES notation for 4-[3-(3-nitrophenyl)triazol-4-yl]aniline?
The canonical SMILES for 4-[3-(3-nitrophenyl)triazol-4-yl]aniline is Nc1ccc(-c2cnnn2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[3-(3-nitrophenyl)triazol-4-yl]aniline?
The InChIKey is DDVAYRBGURRGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c15-11-6-4-10(5-7-11)14-9-16-17-18(14)12-2-1-3-13(8-12)19(20)21/h1-9H,15H2.
What are the key properties of 4-[3-(3-nitrophenyl)triazol-4-yl]aniline?
4-[3-(3-nitrophenyl)triazol-4-yl]aniline has a molecular weight of 281.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-nitrophenyl)triazol-4-yl]aniline is sourced from PubChem (CID 21236444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).