1-(2-nitrophenyl)-5-propyltriazol-4-amine

C11H13N5O2 — CID 79508399

IUPAC1-(2-nitrophenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-2-5-10-11(12)13-14-15(10)8-6-3-4-7-9(8)16(17)18/h3-4,6-7H,2,5,12H2,1H3
InChIKeyZAAAPERTKSWCKV-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.71
Rot. Bonds4

About 1-(2-nitrophenyl)-5-propyltriazol-4-amine

1-(2-nitrophenyl)-5-propyltriazol-4-amine (PubChem CID 79508399) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-(2-nitrophenyl)-5-propyltriazol-4-amine
PubChem CID79508399
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name1-(2-nitrophenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-2-5-10-11(12)13-14-15(10)8-6-3-4-7-9(8)16(17)18/h3-4,6-7H,2,5,12H2,1H3
InChIKeyZAAAPERTKSWCKV-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-5-propyltriazol-4-amine?
The IUPAC name of 1-(2-nitrophenyl)-5-propyltriazol-4-amine (CID 79508399) is 1-(2-nitrophenyl)-5-propyltriazol-4-amine.
What is the SMILES notation for 1-(2-nitrophenyl)-5-propyltriazol-4-amine?
The canonical SMILES for 1-(2-nitrophenyl)-5-propyltriazol-4-amine is CCCc1c(N)nnn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)-5-propyltriazol-4-amine?
The InChIKey is ZAAAPERTKSWCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-5-10-11(12)13-14-15(10)8-6-3-4-7-9(8)16(17)18/h3-4,6-7H,2,5,12H2,1H3.
What are the key properties of 1-(2-nitrophenyl)-5-propyltriazol-4-amine?
1-(2-nitrophenyl)-5-propyltriazol-4-amine has a molecular weight of 247.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-5-propyltriazol-4-amine is sourced from PubChem (CID 79508399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).