N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C17H14ClN5O4 — CID 47058547

IUPACN-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C17H14ClN5O4/c1-11-2-5-13(6-3-11)27-15-7-4-12(18)8-14(15)20-16(24)9-22-10-19-17(21-22)23(25)26/h2-8,10H,9H2,1H3,(H,20,24)
InChIKeyJEMFRSGCSYYFOD-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.58
Rot. Bonds6

About N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 47058547) has the molecular formula C17H14ClN5O4 and a molecular weight of 387.78 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID47058547
Molecular FormulaC17H14ClN5O4
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC NameN-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C17H14ClN5O4/c1-11-2-5-13(6-3-11)27-15-7-4-12(18)8-14(15)20-16(24)9-22-10-19-17(21-22)23(25)26/h2-8,10H,9H2,1H3,(H,20,24)
InChIKeyJEMFRSGCSYYFOD-UHFFFAOYSA-N
XLogP3.58
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.58
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-(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
N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87046523
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
2-(4-acetamidophenyl)-N-[5-chloro-2-(4-methylphenoxy)phenyl]acetamide
CID 18195978
N-[2-(4-methylphenoxy)phenyl]-2-(4-nitroimidazol-1-yl)acetamide
CID 24650230
N-(5-chloro-2-methoxyphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749086
N-[5-chloro-2-(4-methylphenoxy)phenyl]-4-(2-methoxyethoxy)butanamide
CID 60567428
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55366052
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420023
2-(3-amino-1,2,4-triazol-1-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 54902129
N-(5-chloro-2-methoxyphenyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406923

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 47058547) is N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is Cc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is JEMFRSGCSYYFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O4/c1-11-2-5-13(6-3-11)27-15-7-4-12(18)8-14(15)20-16(24)9-22-10-19-17(21-22)23(25)26/h2-8,10H,9H2,1H3,(H,20,24).
What are the key properties of N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 387.78 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylphenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 47058547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).