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

C12H14N6O3 — CID 64517176

IUPAC5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2cc(N)ccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C12H14N6O3/c1-7-14-11(16-15-7)6-17(2)12(19)9-5-8(13)3-4-10(9)18(20)21/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyJVSDVGKDUMTFAR-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.88
Rot. Bonds4

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

5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide (PubChem CID 64517176) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
PubChem CID64517176
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2cc(N)ccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C12H14N6O3/c1-7-14-11(16-15-7)6-17(2)12(19)9-5-8(13)3-4-10(9)18(20)21/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyJVSDVGKDUMTFAR-UHFFFAOYSA-N
XLogP0.88
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 102741897
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide
CID 62161200
5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758
5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107185298
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
CID 79385427
2-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 64517177
3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107872823
2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64518342
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
CID 64512373
3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 64525861

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide (CID 64517176) is 5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide is Cc1nc(CN(C)C(=O)c2cc(N)ccc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide?
The InChIKey is JVSDVGKDUMTFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-7-14-11(16-15-7)6-17(2)12(19)9-5-8(13)3-4-10(9)18(20)21/h3-5H,6,13H2,1-2H3,(H,14,15,16).
What are the key properties of 5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide?
5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide has a molecular weight of 290.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 64517176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).