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

C17H14FN5O4 — CID 51119178

IUPACN-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN5O4/c18-13-6-4-12(5-7-13)10-27-15-3-1-2-14(8-15)20-16(24)9-22-11-19-17(21-22)23(25)26/h1-8,11H,9-10H2,(H,20,24)
InChIKeyCNGSKEMJSAHCTI-UHFFFAOYSA-N
MW371.33 g/mol
LogP2.54
Rot. Bonds7

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

N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 51119178) has the molecular formula C17H14FN5O4 and a molecular weight of 371.33 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID51119178
Molecular FormulaC17H14FN5O4
Molecular Weight371.33 g/mol
Exact Mass371.10
IUPAC NameN-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN5O4/c18-13-6-4-12(5-7-13)10-27-15-3-1-2-14(8-15)20-16(24)9-22-11-19-17(21-22)23(25)26/h1-8,11H,9-10H2,(H,20,24)
InChIKeyCNGSKEMJSAHCTI-UHFFFAOYSA-N
XLogP2.54
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 52.54
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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 34607878
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78869967
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47051448
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 86924926
N-[3-[(3-fluorophenyl)methoxy]phenyl]-2-(2-nitrophenyl)acetamide
CID 52702165
N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87046523
N-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 87040595
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55825043
N-[2-[3-[(4-fluorophenyl)methoxy]anilino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 134020920
2-(2-ethoxyphenoxy)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 55577983
2-[(4-bromophenyl)methylsulfonyl]-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 112826367

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 51119178) is N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is CNGSKEMJSAHCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O4/c18-13-6-4-12(5-7-13)10-27-15-3-1-2-14(8-15)20-16(24)9-22-11-19-17(21-22)23(25)26/h1-8,11H,9-10H2,(H,20,24).
What are the key properties of N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 371.33 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 51119178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).