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

C12H13N5O4 — CID 102741727

IUPAC5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(O)ccc1[N+](=O)[O-])c1nncn1C
InChIInChI=1S/C12H13N5O4/c1-7(11-15-13-6-16(11)2)14-12(19)9-5-8(18)3-4-10(9)17(20)21/h3-7,18H,1-2H3,(H,14,19)
InChIKeyQSEKAVCBFRQCRY-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.92
Rot. Bonds4

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

5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide (PubChem CID 102741727) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide
PubChem CID102741727
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(O)ccc1[N+](=O)[O-])c1nncn1C
InChIInChI=1S/C12H13N5O4/c1-7(11-15-13-6-16(11)2)14-12(19)9-5-8(18)3-4-10(9)17(20)21/h3-7,18H,1-2H3,(H,14,19)
InChIKeyQSEKAVCBFRQCRY-UHFFFAOYSA-N
XLogP0.92
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-chloro-5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 106501729
5-bromo-2-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103874904
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 54878197
5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 90648293
2-fluoro-5-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 55083285
5-amino-2-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62117116
2,3-difluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62659999
5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 115469663
5-amino-2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62119905
4-N-tert-butyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 51093781
5-hydroxy-2-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 102741535

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide (CID 102741727) is 5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide is CC(NC(=O)c1cc(O)ccc1[N+](=O)[O-])c1nncn1C.
What is the InChIKey of 5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide?
The InChIKey is QSEKAVCBFRQCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-7(11-15-13-6-16(11)2)14-12(19)9-5-8(18)3-4-10(9)17(20)21/h3-7,18H,1-2H3,(H,14,19).
What are the key properties of 5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide?
5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide has a molecular weight of 291.27 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 102741727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).