4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide

C17H13ClFN5O3S — CID 4602651

IUPAC4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
SMILESCSc1nnc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H13ClFN5O3S/c1-28-17-22-21-15(23(17)12-5-3-11(19)4-6-12)9-20-16(25)10-2-7-13(18)14(8-10)24(26)27/h2-8H,9H2,1H3,(H,20,25)
InChIKeyXDDLLUFEQPMAOY-UHFFFAOYSA-N
MW421.84 g/mol
LogP3.62
Rot. Bonds6

About 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide

4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide (PubChem CID 4602651) has the molecular formula C17H13ClFN5O3S and a molecular weight of 421.84 g/mol. Its IUPAC name is 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
PubChem CID4602651
Molecular FormulaC17H13ClFN5O3S
Molecular Weight421.84 g/mol
Exact Mass421.04
IUPAC Name4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
SMILESCSc1nnc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H13ClFN5O3S/c1-28-17-22-21-15(23(17)12-5-3-11(19)4-6-12)9-20-16(25)10-2-7-13(18)14(8-10)24(26)27/h2-8H,9H2,1H3,(H,20,25)
InChIKeyXDDLLUFEQPMAOY-UHFFFAOYSA-N
XLogP3.62
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 53.62
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

4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746298
2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826939
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746264
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42659046
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide
CID 90547511
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 42659219
diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99663249
N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 7085572
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 40999019
4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329136
N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 44911246

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide (CID 4602651) is 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide is CSc1nnc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?
The InChIKey is XDDLLUFEQPMAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O3S/c1-28-17-22-21-15(23(17)12-5-3-11(19)4-6-12)9-20-16(25)10-2-7-13(18)14(8-10)24(26)27/h2-8H,9H2,1H3,(H,20,25).
What are the key properties of 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?
4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide has a molecular weight of 421.84 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 4602651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).