N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide

C16H12FN5O3 — CID 55813608

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C16H12FN5O3/c17-14-8-12(3-6-15(14)21-10-18-9-19-21)20-16(23)7-11-1-4-13(5-2-11)22(24)25/h1-6,8-10H,7H2,(H,20,23)
InChIKeySVHCXSFMMSREJC-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.50
Rot. Bonds5

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

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide (PubChem CID 55813608) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide
PubChem CID55813608
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C16H12FN5O3/c17-14-8-12(3-6-15(14)21-10-18-9-19-21)20-16(23)7-11-1-4-13(5-2-11)22(24)25/h1-6,8-10H,7H2,(H,20,23)
InChIKeySVHCXSFMMSREJC-UHFFFAOYSA-N
XLogP2.50
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.50
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

2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide
CID 47049155
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-hydroxypentanamide
CID 79199960
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47892621
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 55813445
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60934573
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
1-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119293738
2-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide (CID 55813608) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is SVHCXSFMMSREJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c17-14-8-12(3-6-15(14)21-10-18-9-19-21)20-16(23)7-11-1-4-13(5-2-11)22(24)25/h1-6,8-10H,7H2,(H,20,23).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 341.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 55813608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).