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

C11H13N5O2 — CID 64532051

IUPAC2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCc1ccc([N+](=O)[O-])cc1NCCc1ncn[nH]1
InChIInChI=1S/C11H13N5O2/c1-8-2-3-9(16(17)18)6-10(8)12-5-4-11-13-7-14-15-11/h2-3,6-7,12H,4-5H2,1H3,(H,13,14,15)
InChIKeyNSERYLGSDUXTOD-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.68
Rot. Bonds5

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

2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (PubChem CID 64532051) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
PubChem CID64532051
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCc1ccc([N+](=O)[O-])cc1NCCc1ncn[nH]1
InChIInChI=1S/C11H13N5O2/c1-8-2-3-9(16(17)18)6-10(8)12-5-4-11-13-7-14-15-11/h2-3,6-7,12H,4-5H2,1H3,(H,13,14,15)
InChIKeyNSERYLGSDUXTOD-UHFFFAOYSA-N
XLogP1.68
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.68
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

4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530676
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 61360611
2-amino-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64525550
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548130
2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline
CID 62588851
2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531114
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 65343052
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 115507973
N-[2-(2-fluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 62589948

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The IUPAC name of 2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (CID 64532051) is 2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The canonical SMILES for 2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is Cc1ccc([N+](=O)[O-])cc1NCCc1ncn[nH]1.
What is the InChIKey of 2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The InChIKey is NSERYLGSDUXTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-8-2-3-9(16(17)18)6-10(8)12-5-4-11-13-7-14-15-11/h2-3,6-7,12H,4-5H2,1H3,(H,13,14,15).
What are the key properties of 2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline has a molecular weight of 247.26 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is sourced from PubChem (CID 64532051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).