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

C12H12ClN5O4 — CID 87046523

IUPACN-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1Cl
InChIInChI=1S/C12H12ClN5O4/c1-2-22-10-4-3-8(5-9(10)13)15-11(19)6-17-7-14-12(16-17)18(20)21/h3-5,7H,2,6H2,1H3,(H,15,19)
InChIKeySOAYPDIATDYBGD-UHFFFAOYSA-N
MW325.71 g/mol
LogP1.88
Rot. Bonds6

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

N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 87046523) has the molecular formula C12H12ClN5O4 and a molecular weight of 325.71 g/mol. Its IUPAC name is N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID87046523
Molecular FormulaC12H12ClN5O4
Molecular Weight325.71 g/mol
Exact Mass325.06
IUPAC NameN-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1Cl
InChIInChI=1S/C12H12ClN5O4/c1-2-22-10-4-3-8(5-9(10)13)15-11(19)6-17-7-14-12(16-17)18(20)21/h3-5,7H,2,6H2,1H3,(H,15,19)
InChIKeySOAYPDIATDYBGD-UHFFFAOYSA-N
XLogP1.88
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 51.88
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-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide
CID 87045223
N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058547
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47051468
N-(3-chloro-4-ethoxyphenyl)-3-pyrazol-1-ylpropanamide
CID 47352808
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 86822080
2-(tert-butylamino)-N-(3-chloro-4-ethoxyphenyl)acetamide
CID 49488972
N-(3-chloro-4-ethoxyphenyl)-5-hydroxypentanamide
CID 79199515
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530659
2-anilino-N-(3-chloro-4-ethoxyphenyl)acetamide
CID 60927630

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 87046523) is N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is SOAYPDIATDYBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O4/c1-2-22-10-4-3-8(5-9(10)13)15-11(19)6-17-7-14-12(16-17)18(20)21/h3-5,7H,2,6H2,1H3,(H,15,19).
What are the key properties of N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 325.71 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 87046523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).