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

C12H13N5O3 — CID 103716396

IUPAC2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1c(C(=O)NC(C)c2ncn[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-7-9(4-3-5-10(7)17(19)20)12(18)15-8(2)11-13-6-14-16-11/h3-6,8H,1-2H3,(H,15,18)(H,13,14,16)
InChIKeyHDUNFJHGDMYJEO-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.51
Rot. Bonds4

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

2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 103716396) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID103716396
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1c(C(=O)NC(C)c2ncn[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-7-9(4-3-5-10(7)17(19)20)12(18)15-8(2)11-13-6-14-16-11/h3-6,8H,1-2H3,(H,15,18)(H,13,14,16)
InChIKeyHDUNFJHGDMYJEO-UHFFFAOYSA-N
XLogP1.51
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.51
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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Related Compounds

5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103741542
2-methyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716363
2-methyl-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 75376448
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106283174
N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
CID 113276013
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
2-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 106283558

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 103716396) is 2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is Cc1c(C(=O)NC(C)c2ncn[nH]2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is HDUNFJHGDMYJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-7-9(4-3-5-10(7)17(19)20)12(18)15-8(2)11-13-6-14-16-11/h3-6,8H,1-2H3,(H,15,18)(H,13,14,16).
What are the key properties of 2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 275.27 g/mol, XLogP of 1.51, 4 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-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 103716396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).