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

C16H12ClN5O3 — CID 118732530

IUPACN-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClN5O3/c17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)19-15(23)9-21-10-18-16(20-21)22(24)25/h1-8,10H,9H2,(H,19,23)
InChIKeyCWFXOPAEXKNPOU-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.15
Rot. Bonds5

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

N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 118732530) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID118732530
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC NameN-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClN5O3/c17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)19-15(23)9-21-10-18-16(20-21)22(24)25/h1-8,10H,9H2,(H,19,23)
InChIKeyCWFXOPAEXKNPOU-UHFFFAOYSA-N
XLogP3.15
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.15
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-(3-chloro-2-methylphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002102
N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732528
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
CID 122188138
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
3-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)propanamide
CID 145965809
N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 162673839
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 1235118
2-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
CID 145990324
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 2980866
N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3111024
N-[4-[[2-(2-chlorophenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 46403138
N-(4-cyclohexylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 168269756

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 118732530) is N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is CWFXOPAEXKNPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)19-15(23)9-21-10-18-16(20-21)22(24)25/h1-8,10H,9H2,(H,19,23).
What are the key properties of N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 357.76 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 118732530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).