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

C16H12ClN5O4 — CID 122188135

IUPACN-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClN5O4/c17-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)19-15(23)9-21-10-18-16(20-21)22(24)25/h1-8,10H,9H2,(H,19,23)
InChIKeyCXUXDNNMJVCAFH-UHFFFAOYSA-N
MW373.76 g/mol
LogP3.27
Rot. Bonds6

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

N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 122188135) has the molecular formula C16H12ClN5O4 and a molecular weight of 373.76 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID122188135
Molecular FormulaC16H12ClN5O4
Molecular Weight373.76 g/mol
Exact Mass373.06
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClN5O4/c17-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)19-15(23)9-21-10-18-16(20-21)22(24)25/h1-8,10H,9H2,(H,19,23)
InChIKeyCXUXDNNMJVCAFH-UHFFFAOYSA-N
XLogP3.27
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.27
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

2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 52280989
N-[4-(4-fluorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188136
N-[4-(4-chlorophenoxy)phenyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 122188144
N-[4-(4-fluorophenoxy)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 145966121
N-[4-(4-chlorophenoxy)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 145974019
3-(3-nitro-1,2,4-triazol-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 145978792
N-[4-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 977203
N-[4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 122188137
3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide
CID 134816294
N-(3-(3-chlorophenoxy)-5-nitrophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 1926302
N-(5-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 779326
N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749665

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 122188135) is N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is CXUXDNNMJVCAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O4/c17-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)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-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 373.76 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 122188135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).