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

C10H11N5O2 — CID 82200113

IUPAC2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cnnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O2/c11-5-4-10-7-12-13-14(10)8-2-1-3-9(6-8)15(16)17/h1-3,6-7H,4-5,11H2
InChIKeyCBPFFFVLFZSPLW-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.68
Rot. Bonds4

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

2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine (PubChem CID 82200113) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine
PubChem CID82200113
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cnnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O2/c11-5-4-10-7-12-13-14(10)8-2-1-3-9(6-8)15(16)17/h1-3,6-7H,4-5,11H2
InChIKeyCBPFFFVLFZSPLW-UHFFFAOYSA-N
XLogP0.68
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.68
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

4-[3-(3-nitrophenyl)triazol-4-yl]aniline
CID 21236444
propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate
CID 82200635
5-(1-adamantyl)-1-(3-nitrophenyl)triazole
CID 2872447
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 94939829
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
CID 135155089
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole
CID 71654486
3-(2,2-dimethylpropyl)-1-(3-nitrophenyl)pyrazol-5-amine
CID 61210624
2-[4-(3-nitrophenyl)phenyl]ethanamine
CID 54428619
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine (CID 82200113) is 2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine is NCCc1cnnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine?
The InChIKey is CBPFFFVLFZSPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c11-5-4-10-7-12-13-14(10)8-2-1-3-9(6-8)15(16)17/h1-3,6-7H,4-5,11H2.
What are the key properties of 2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine?
2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine has a molecular weight of 233.23 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 82200113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).