N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide

C13H15N5O3 — CID 64510814

IUPACN,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)n[nH]1
InChIInChI=1S/C13H15N5O3/c1-8-10(5-4-6-11(8)18(20)21)13(19)17(3)7-12-14-9(2)15-16-12/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyOKEKAZASRFLBBY-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.60
Rot. Bonds4

About N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide

N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 64510814) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID64510814
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)n[nH]1
InChIInChI=1S/C13H15N5O3/c1-8-10(5-4-6-11(8)18(20)21)13(19)17(3)7-12-14-9(2)15-16-12/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyOKEKAZASRFLBBY-UHFFFAOYSA-N
XLogP1.60
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107097940
5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
CID 64517176
2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
CID 64512373
3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 102741897
2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64518342
3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 64516980
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
3-fluoro-N-methyl-2-(methylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64519493
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64510640
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
N,2-dimethyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117285

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (CID 64510814) is N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is Cc1nc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)n[nH]1.
What is the InChIKey of N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is OKEKAZASRFLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-10(5-4-6-11(8)18(20)21)13(19)17(3)7-12-14-9(2)15-16-12/h4-6H,7H2,1-3H3,(H,14,15,16).
What are the key properties of N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 64510814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).