6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine

C8H9N5O2 — CID 142672755

IUPAC6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine
SMILESNC1(c2ncn[nH]2)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O2/c9-8(7-10-5-11-12-7)4-2-1-3-6(8)13(14)15/h1-6H,9H2,(H,10,11,12)
InChIKeyQHGPVHNFFXGPLO-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.27
Rot. Bonds2

About 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine

6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 142672755) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine
PubChem CID142672755
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine
SMILESNC1(c2ncn[nH]2)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O2/c9-8(7-10-5-11-12-7)4-2-1-3-6(8)13(14)15/h1-6H,9H2,(H,10,11,12)
InChIKeyQHGPVHNFFXGPLO-UHFFFAOYSA-N
XLogP-0.27
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine (CID 142672755) is 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine is NC1(c2ncn[nH]2)C=CC=CC1[N+](=O)[O-].
What is the InChIKey of 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine?
The InChIKey is QHGPVHNFFXGPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c9-8(7-10-5-11-12-7)4-2-1-3-6(8)13(14)15/h1-6H,9H2,(H,10,11,12).
What are the key properties of 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine?
6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 207.19 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 142672755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).