N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide

C16H12FN5O5S — CID 47892621

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12FN5O5S/c1-28(26,27)13-5-10(4-12(7-13)22(24)25)16(23)20-11-2-3-15(14(17)6-11)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeySUASVFJRPKWSGS-UHFFFAOYSA-N
MW405.37 g/mol
LogP1.97
Rot. Bonds5

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide (PubChem CID 47892621) has the molecular formula C16H12FN5O5S and a molecular weight of 405.37 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
PubChem CID47892621
Molecular FormulaC16H12FN5O5S
Molecular Weight405.37 g/mol
Exact Mass405.05
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12FN5O5S/c1-28(26,27)13-5-10(4-12(7-13)22(24)25)16(23)20-11-2-3-15(14(17)6-11)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeySUASVFJRPKWSGS-UHFFFAOYSA-N
XLogP1.97
TPSA137.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide
CID 55813608
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
CID 55337238
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 60934411
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 55813445
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methoxybenzamide
CID 47049179
3,4-diethoxy-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 52660649
N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47852112
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 55813227
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 47883641
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide (CID 47892621) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide is CS(=O)(=O)c1cc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide?
The InChIKey is SUASVFJRPKWSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O5S/c1-28(26,27)13-5-10(4-12(7-13)22(24)25)16(23)20-11-2-3-15(14(17)6-11)21-9-18-8-19-21/h2-9H,1H3,(H,20,23).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide has a molecular weight of 405.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide is sourced from PubChem (CID 47892621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).