N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine

C12H15N5O2 — CID 62278640

IUPACN-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H15N5O2/c1-2-7-13-8-10-9-14-16(15-10)11-3-5-12(6-4-11)17(18)19/h3-6,9,13H,2,7-8H2,1H3
InChIKeyFOQWFJBULCIOGV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.68
Rot. Bonds6

About N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 62278640) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID62278640
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC NameN-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H15N5O2/c1-2-7-13-8-10-9-14-16(15-10)11-3-5-12(6-4-11)17(18)19/h3-6,9,13H,2,7-8H2,1H3
InChIKeyFOQWFJBULCIOGV-UHFFFAOYSA-N
XLogP1.68
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine (CID 62278640) is N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is FOQWFJBULCIOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-2-7-13-8-10-9-14-16(15-10)11-3-5-12(6-4-11)17(18)19/h3-6,9,13H,2,7-8H2,1H3.
What are the key properties of N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 261.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62278640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).