2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide

C9H7N7O5 — CID 3801458

IUPAC2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESNc1c(C(=O)Nn2cnnc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N7O5/c10-8-6(9(17)13-14-3-11-12-4-14)1-5(15(18)19)2-7(8)16(20)21/h1-4H,10H2,(H,13,17)
InChIKeyIOQZTLHKRCMZHC-UHFFFAOYSA-N
MW293.20 g/mol
LogP0.06
Rot. Bonds4

About 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide

2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 3801458) has the molecular formula C9H7N7O5 and a molecular weight of 293.20 g/mol. Its IUPAC name is 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID3801458
Molecular FormulaC9H7N7O5
Molecular Weight293.20 g/mol
Exact Mass293.05
IUPAC Name2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESNc1c(C(=O)Nn2cnnc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N7O5/c10-8-6(9(17)13-14-3-11-12-4-14)1-5(15(18)19)2-7(8)16(20)21/h1-4H,10H2,(H,13,17)
InChIKeyIOQZTLHKRCMZHC-UHFFFAOYSA-N
XLogP0.06
TPSA172.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide (CID 3801458) is 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide is Nc1c(C(=O)Nn2cnnc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is IOQZTLHKRCMZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N7O5/c10-8-6(9(17)13-14-3-11-12-4-14)1-5(15(18)19)2-7(8)16(20)21/h1-4H,10H2,(H,13,17).
What are the key properties of 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 293.20 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 3801458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).