4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline

C16H15N5O2 — CID 95971415

IUPAC4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(-n2cncn2)c1
InChIInChI=1S/C16H15N5O2/c1-12(19-14-5-7-15(8-6-14)21(22)23)13-3-2-4-16(9-13)20-11-17-10-18-20/h2-12,19H,1H3/t12-/m1/s1
InChIKeyXSTUVKCCEBTIMH-GFCCVEGCSA-N
MW309.33 g/mol
LogP3.35
Rot. Bonds5

About 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline

4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline (PubChem CID 95971415) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline
PubChem CID95971415
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(-n2cncn2)c1
InChIInChI=1S/C16H15N5O2/c1-12(19-14-5-7-15(8-6-14)21(22)23)13-3-2-4-16(9-13)20-11-17-10-18-20/h2-12,19H,1H3/t12-/m1/s1
InChIKeyXSTUVKCCEBTIMH-GFCCVEGCSA-N
XLogP3.35
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.35
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

1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 60592148
3-[1-(4-nitroanilino)ethyl]benzenesulfonamide
CID 78814728
5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
CID 97088925
N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide
CID 95971403
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 43297372
2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51197630
methyl 2-hydroxy-2-[3-(1,2,4-triazol-1-yl)phenyl]acetate
CID 117337585
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline?
The IUPAC name of 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline (CID 95971415) is 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline.
What is the SMILES notation for 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline?
The canonical SMILES for 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline is C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(-n2cncn2)c1.
What is the InChIKey of 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline?
The InChIKey is XSTUVKCCEBTIMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-12(19-14-5-7-15(8-6-14)21(22)23)13-3-2-4-16(9-13)20-11-17-10-18-20/h2-12,19H,1H3/t12-/m1/s1.
What are the key properties of 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline?
4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline has a molecular weight of 309.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline is sourced from PubChem (CID 95971415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).