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

C10H9N5O3 — CID 761418

IUPAC3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc(C(=O)Nn2cnnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-7-4-8(2-3-9(7)15(17)18)10(16)13-14-5-11-12-6-14/h2-6H,1H3,(H,13,16)
InChIKeyIIBJJZSBFKQGOA-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.88
Rot. Bonds3

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

3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 761418) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID761418
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc(C(=O)Nn2cnnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-7-4-8(2-3-9(7)15(17)18)10(16)13-14-5-11-12-6-14/h2-6H,1H3,(H,13,16)
InChIKeyIIBJJZSBFKQGOA-UHFFFAOYSA-N
XLogP0.88
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.88
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 3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide (CID 761418) is 3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide is Cc1cc(C(=O)Nn2cnnc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is IIBJJZSBFKQGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-7-4-8(2-3-9(7)15(17)18)10(16)13-14-5-11-12-6-14/h2-6H,1H3,(H,13,16).
What are the key properties of 3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide?
3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 247.21 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 761418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).