3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine

C13H17N5O2 — CID 106221490

IUPAC3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(CCc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C13H17N5O2/c14-8-1-2-12-10-17(16-15-12)9-7-11-3-5-13(6-4-11)18(19)20/h3-6,10H,1-2,7-9,14H2
InChIKeyUGJJWEWZVUQOGP-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.32
Rot. Bonds7

About 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine

3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine (PubChem CID 106221490) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine
PubChem CID106221490
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(CCc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C13H17N5O2/c14-8-1-2-12-10-17(16-15-12)9-7-11-3-5-13(6-4-11)18(19)20/h3-6,10H,1-2,7-9,14H2
InChIKeyUGJJWEWZVUQOGP-UHFFFAOYSA-N
XLogP1.32
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.32
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

3-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220698
3-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106220877
3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine
CID 106221624
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine
CID 113424691
3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
3-[1-(2-methylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106220688
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
CID 55111052
2-[1-(2-fluoroethyl)triazol-4-yl]ethanamine
CID 116642361

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine (CID 106221490) is 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine is NCCCc1cn(CCc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine?
The InChIKey is UGJJWEWZVUQOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c14-8-1-2-12-10-17(16-15-12)9-7-11-3-5-13(6-4-11)18(19)20/h3-6,10H,1-2,7-9,14H2.
What are the key properties of 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine?
3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106221490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).