2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

C10H9N5O3 — CID 3108189

IUPAC2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCc1c(C(=O)Nc2ncn[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-6-7(3-2-4-8(6)15(17)18)9(16)13-10-11-5-12-14-10/h2-5H,1H3,(H2,11,12,13,14,16)
InChIKeyMAFKRKUCJKSNDY-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.27
Rot. Bonds3

About 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 3108189) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID3108189
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCc1c(C(=O)Nc2ncn[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-6-7(3-2-4-8(6)15(17)18)9(16)13-10-11-5-12-14-10/h2-5H,1H3,(H2,11,12,13,14,16)
InChIKeyMAFKRKUCJKSNDY-UHFFFAOYSA-N
XLogP1.27
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.27
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 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 3108189) is 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is Cc1c(C(=O)Nc2ncn[nH]2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is MAFKRKUCJKSNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-6-7(3-2-4-8(6)15(17)18)9(16)13-10-11-5-12-14-10/h2-5H,1H3,(H2,11,12,13,14,16).
What are the key properties of 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 247.21 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 3108189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).