N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide

C22H19FN6O3S — CID 170761851

IUPACN-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
SMILESCn1cnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(F)cc(C2CCCC2)cc1C#N
InChIInChI=1S/C22H19FN6O3S/c1-28-12-25-27-22(28)33-19-7-6-16(29(31)32)10-17(19)21(30)26-20-15(11-24)8-14(9-18(20)23)13-4-2-3-5-13/h6-10,12-13H,2-5H2,1H3,(H,26,30)
InChIKeyNQAFBAWKXQBBHT-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.80
Rot. Bonds6

About N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide

N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide (PubChem CID 170761851) has the molecular formula C22H19FN6O3S and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
PubChem CID170761851
Molecular FormulaC22H19FN6O3S
Molecular Weight466.50 g/mol
Exact Mass466.12
IUPAC NameN-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
SMILESCn1cnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(F)cc(C2CCCC2)cc1C#N
InChIInChI=1S/C22H19FN6O3S/c1-28-12-25-27-22(28)33-19-7-6-16(29(31)32)10-17(19)21(30)26-20-15(11-24)8-14(9-18(20)23)13-4-2-3-5-13/h6-10,12-13H,2-5H2,1H3,(H,26,30)
InChIKeyNQAFBAWKXQBBHT-UHFFFAOYSA-N
XLogP4.80
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.80
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

N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
CID 170761176
N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170761240
N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170760917
methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate
CID 170761256
2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide
CID 170760752
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
CID 170760823
N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477847
N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 112763866
methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
CID 104700162
N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55547193

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
The IUPAC name of N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide (CID 170761851) is N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide.
What is the SMILES notation for N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
The canonical SMILES for N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide is Cn1cnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(F)cc(C2CCCC2)cc1C#N.
What is the InChIKey of N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
The InChIKey is NQAFBAWKXQBBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S/c1-28-12-25-27-22(28)33-19-7-6-16(29(31)32)10-17(19)21(30)26-20-15(11-24)8-14(9-18(20)23)13-4-2-3-5-13/h6-10,12-13H,2-5H2,1H3,(H,26,30).
What are the key properties of N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide has a molecular weight of 466.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide is sourced from PubChem (CID 170761851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).