N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C12H13N5O4 — CID 64511055

IUPACN-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O4/c1-16(6-11-13-8-14-15-11)12(18)7-21-10-4-2-3-9(5-10)17(19)20/h2-5,8H,6-7H2,1H3,(H,13,14,15)
InChIKeyJOUBWZIYCWFGTK-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.75
Rot. Bonds6

About N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 64511055) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID64511055
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC NameN-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O4/c1-16(6-11-13-8-14-15-11)12(18)7-21-10-4-2-3-9(5-10)17(19)20/h2-5,8H,6-7H2,1H3,(H,13,14,15)
InChIKeyJOUBWZIYCWFGTK-UHFFFAOYSA-N
XLogP0.75
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
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

N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide
CID 63929130
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 30381222
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
N-methyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586850
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 95785853
2-(4-bromophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512644
2-(2,3-dihydro-1H-inden-5-yloxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512409
N-tert-butyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586964
N-(3,4-dichlorophenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 39093599
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 64510114
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 8586814
N-methyl-2-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 112695743

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 64511055) is N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is CN(Cc1ncn[nH]1)C(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is JOUBWZIYCWFGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-16(6-11-13-8-14-15-11)12(18)7-21-10-4-2-3-9(5-10)17(19)20/h2-5,8H,6-7H2,1H3,(H,13,14,15).
What are the key properties of N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 291.27 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 64511055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).