3-nitro-4-(triazol-1-yl)aniline

C8H7N5O2 — CID 121330411

IUPAC3-nitro-4-(triazol-1-yl)aniline
SMILESNc1ccc(-n2ccnn2)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O2/c9-6-1-2-7(8(5-6)13(14)15)12-4-3-10-11-12/h1-5H,9H2
InChIKeyOBMKBMYGQGKIOK-UHFFFAOYSA-N
MW205.18 g/mol
LogP0.76
Rot. Bonds2

About 3-nitro-4-(triazol-1-yl)aniline

3-nitro-4-(triazol-1-yl)aniline (PubChem CID 121330411) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is 3-nitro-4-(triazol-1-yl)aniline.

Molecular Properties

Compound Name3-nitro-4-(triazol-1-yl)aniline
PubChem CID121330411
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Name3-nitro-4-(triazol-1-yl)aniline
SMILESNc1ccc(-n2ccnn2)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O2/c9-6-1-2-7(8(5-6)13(14)15)12-4-3-10-11-12/h1-5H,9H2
InChIKeyOBMKBMYGQGKIOK-UHFFFAOYSA-N
XLogP0.76
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 3-nitro-4-(triazol-1-yl)aniline?
The IUPAC name of 3-nitro-4-(triazol-1-yl)aniline (CID 121330411) is 3-nitro-4-(triazol-1-yl)aniline.
What is the SMILES notation for 3-nitro-4-(triazol-1-yl)aniline?
The canonical SMILES for 3-nitro-4-(triazol-1-yl)aniline is Nc1ccc(-n2ccnn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(triazol-1-yl)aniline?
The InChIKey is OBMKBMYGQGKIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c9-6-1-2-7(8(5-6)13(14)15)12-4-3-10-11-12/h1-5H,9H2.
What are the key properties of 3-nitro-4-(triazol-1-yl)aniline?
3-nitro-4-(triazol-1-yl)aniline has a molecular weight of 205.18 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(triazol-1-yl)aniline is sourced from PubChem (CID 121330411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).