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

C12H13N5O4 — CID 39916547

IUPACN-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H13N5O4/c1-2-21-10-5-3-9(4-6-10)14-11(18)7-16-8-13-12(15-16)17(19)20/h3-6,8H,2,7H2,1H3,(H,14,18)
InChIKeyLXXYEZVUKVQGFW-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.22
Rot. Bonds6

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

N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 39916547) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID39916547
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC NameN-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H13N5O4/c1-2-21-10-5-3-9(4-6-10)14-11(18)7-16-8-13-12(15-16)17(19)20/h3-6,8H,2,7H2,1H3,(H,14,18)
InChIKeyLXXYEZVUKVQGFW-UHFFFAOYSA-N
XLogP1.22
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.22
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-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87046523
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47051448
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 86822080
2-(4-bromo-3-methylpyrazol-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 19517134
2-(4-aminopyrazol-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 43445275
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 51119178
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562
2-(3-amino-1,2,4-triazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 60911192
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516042
2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 3278643

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 39916547) is N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is LXXYEZVUKVQGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-21-10-5-3-9(4-6-10)14-11(18)7-16-8-13-12(15-16)17(19)20/h3-6,8H,2,7H2,1H3,(H,14,18).
What are the key properties of N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 291.27 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 39916547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).