5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline

C10H10BrN5O2 — CID 65343052

IUPAC5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCCc1ncn[nH]1
InChIInChI=1S/C10H10BrN5O2/c11-7-1-2-9(16(17)18)8(5-7)12-4-3-10-13-6-14-15-10/h1-2,5-6,12H,3-4H2,(H,13,14,15)
InChIKeyJTSGCAIUVRJJRE-UHFFFAOYSA-N
MW312.13 g/mol
LogP2.13
Rot. Bonds5

About 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline

5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (PubChem CID 65343052) has the molecular formula C10H10BrN5O2 and a molecular weight of 312.13 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
PubChem CID65343052
Molecular FormulaC10H10BrN5O2
Molecular Weight312.13 g/mol
Exact Mass311.00
IUPAC Name5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCCc1ncn[nH]1
InChIInChI=1S/C10H10BrN5O2/c11-7-1-2-9(16(17)18)8(5-7)12-4-3-10-13-6-14-15-10/h1-2,5-6,12H,3-4H2,(H,13,14,15)
InChIKeyJTSGCAIUVRJJRE-UHFFFAOYSA-N
XLogP2.13
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106195183
5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
CID 64529666
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530676
3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 115507973
3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
CID 64531252
2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133388625
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103725336
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 79882095
5-bromo-2-nitro-N-pent-3-ynylaniline
CID 116644467

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The IUPAC name of 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (CID 65343052) is 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is O=[N+]([O-])c1ccc(Br)cc1NCCc1ncn[nH]1.
What is the InChIKey of 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The InChIKey is JTSGCAIUVRJJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN5O2/c11-7-1-2-9(16(17)18)8(5-7)12-4-3-10-13-6-14-15-10/h1-2,5-6,12H,3-4H2,(H,13,14,15).
What are the key properties of 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline has a molecular weight of 312.13 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is sourced from PubChem (CID 65343052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).