N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide

C12H11N5O4 — CID 9419984

IUPACN-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H11N5O4/c1-8(18)14-10-4-2-9(3-5-10)11(19)6-16-7-13-12(15-16)17(20)21/h2-5,7H,6H2,1H3,(H,14,18)
InChIKeySVSPCQFJSCNBNT-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.03
Rot. Bonds5

About N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide

N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide (PubChem CID 9419984) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
PubChem CID9419984
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC NameN-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H11N5O4/c1-8(18)14-10-4-2-9(3-5-10)11(19)6-16-7-13-12(15-16)17(20)21/h2-5,7H,6H2,1H3,(H,14,18)
InChIKeySVSPCQFJSCNBNT-UHFFFAOYSA-N
XLogP1.03
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.03
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

1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47051448
1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47290066
1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60974663
1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60975117
N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87046523
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
CID 60974661
1-(3-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289995
2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 6303006

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide (CID 9419984) is N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)Cn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide?
The InChIKey is SVSPCQFJSCNBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-8(18)14-10-4-2-9(3-5-10)11(19)6-16-7-13-12(15-16)17(20)21/h2-5,7H,6H2,1H3,(H,14,18).
What are the key properties of N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide?
N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide has a molecular weight of 289.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide is sourced from PubChem (CID 9419984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).