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

C12H13N5O4 — CID 102741897

IUPAC3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(O)c2)n[nH]1
InChIInChI=1S/C12H13N5O4/c1-7-13-11(15-14-7)6-16(2)12(19)8-3-4-9(17(20)21)10(18)5-8/h3-5,18H,6H2,1-2H3,(H,13,14,15)
InChIKeyZLWUPXUFFGXOHT-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.00
Rot. Bonds4

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

3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide (PubChem CID 102741897) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
PubChem CID102741897
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(O)c2)n[nH]1
InChIInChI=1S/C12H13N5O4/c1-7-13-11(15-14-7)6-16(2)12(19)8-3-4-9(17(20)21)10(18)5-8/h3-5,18H,6H2,1-2H3,(H,13,14,15)
InChIKeyZLWUPXUFFGXOHT-UHFFFAOYSA-N
XLogP1.00
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
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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Related Compounds

3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 64516980
5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
CID 64517176
4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 113339204
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide
CID 79191426
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-6-carboxamide
CID 64510794
4-tert-butyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511418
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
2-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 64517177
3-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511572
3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 18114264
6-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 64519300

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide (CID 102741897) is 3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide is Cc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(O)c2)n[nH]1.
What is the InChIKey of 3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is ZLWUPXUFFGXOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-7-13-11(15-14-7)6-16(2)12(19)8-3-4-9(17(20)21)10(18)5-8/h3-5,18H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide?
3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 291.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 102741897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).