N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C11H11N5O4 — CID 5299231

IUPACN-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1cccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H11N5O4/c1-20-9-4-2-3-8(5-9)13-10(17)6-15-7-12-11(14-15)16(18)19/h2-5,7H,6H2,1H3,(H,13,17)
InChIKeyRBAVXTRYZMCJLV-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.83
Rot. Bonds5

About N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 5299231) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID5299231
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC NameN-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1cccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H11N5O4/c1-20-9-4-2-3-8(5-9)13-10(17)6-15-7-12-11(14-15)16(18)19/h2-5,7H,6H2,1H3,(H,13,17)
InChIKeyRBAVXTRYZMCJLV-UHFFFAOYSA-N
XLogP0.83
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
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

N-(3-hydroxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 16195519
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CID 749626
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 52280989
N-[4-(4-fluorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188136
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide
CID 122188141
3-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)propanamide
CID 145977234
3-(3-nitro-1,2,4-triazol-1-yl)-N-(4-phenoxyphenyl)propanamide
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CID 24819570
N-(3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 741074
N-(3-methoxyphenyl)-2-({4-methyl-5-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 4284745
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 1448653
2-(3-nitro-1H-1,2,4-triazol-1-yl)-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 5299231) is N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is COc1cccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is RBAVXTRYZMCJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-20-9-4-2-3-8(5-9)13-10(17)6-15-7-12-11(14-15)16(18)19/h2-5,7H,6H2,1H3,(H,13,17).
What are the key properties of N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 277.24 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 5299231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).