N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H20FN5OS — CID 42980248

IUPACN-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CC1(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CCCC1
InChIInChI=1S/C22H20FN5OS/c23-17-10-8-16(9-11-17)20-26-27-21(28(20)18-6-2-1-3-7-18)30-14-19(29)25-22(15-24)12-4-5-13-22/h1-3,6-11H,4-5,12-14H2,(H,25,29)
InChIKeyMDLGGVLGEDEGDK-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.12
Rot. Bonds6

About N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42980248) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42980248
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC NameN-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CC1(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CCCC1
InChIInChI=1S/C22H20FN5OS/c23-17-10-8-16(9-11-17)20-26-27-21(28(20)18-6-2-1-3-7-18)30-14-19(29)25-22(15-24)12-4-5-13-22/h1-3,6-11H,4-5,12-14H2,(H,25,29)
InChIKeyMDLGGVLGEDEGDK-UHFFFAOYSA-N
XLogP4.12
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42976175
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30669235
N-(cyclopropylmethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31166024
N-(1-cyanocycloheptyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 55539110
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8871021
N-(cyclopentylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679528
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2528476
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 7170122
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-pyridinyl)acetamide
CID 55465858
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26688998

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42980248) is N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#CC1(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CCCC1.
What is the InChIKey of N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MDLGGVLGEDEGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c23-17-10-8-16(9-11-17)20-26-27-21(28(20)18-6-2-1-3-7-18)30-14-19(29)25-22(15-24)12-4-5-13-22/h1-3,6-11H,4-5,12-14H2,(H,25,29).
What are the key properties of N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42980248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).