2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine

C11H13N5O2 — CID 116641573

IUPAC2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
SMILESCc1ccc(-n2cc(CCN)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-8-2-3-10(6-11(8)16(17)18)15-7-9(4-5-12)13-14-15/h2-3,6-7H,4-5,12H2,1H3
InChIKeyGAHJLNPXVXKQEA-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.99
Rot. Bonds4

About 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine

2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine (PubChem CID 116641573) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
PubChem CID116641573
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
SMILESCc1ccc(-n2cc(CCN)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-8-2-3-10(6-11(8)16(17)18)15-7-9(4-5-12)13-14-15/h2-3,6-7H,4-5,12H2,1H3
InChIKeyGAHJLNPXVXKQEA-UHFFFAOYSA-N
XLogP0.99
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.99
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

2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
CID 62402098
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645
2-[1-(4-ethyl-3-methylphenyl)triazol-4-yl]ethanamine
CID 114250514
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine
CID 116813867
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 114257945
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine (CID 116641573) is 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine is Cc1ccc(-n2cc(CCN)nn2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine?
The InChIKey is GAHJLNPXVXKQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-8-2-3-10(6-11(8)16(17)18)15-7-9(4-5-12)13-14-15/h2-3,6-7H,4-5,12H2,1H3.
What are the key properties of 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine?
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine has a molecular weight of 247.26 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 116641573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).