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

C20H23ClN6OS — CID 27767559

IUPAC2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
SMILESN#CC1(NC(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)CCCC1
InChIInChI=1S/C20H23ClN6OS/c21-15-6-5-7-16(12-15)27-18(26-10-3-4-11-26)24-25-19(27)29-13-17(28)23-20(14-22)8-1-2-9-20/h5-7,12H,1-4,8-11,13H2,(H,23,28)
InChIKeySHISWXKJNXBLPG-UHFFFAOYSA-N
MW430.97 g/mol
LogP3.57
Rot. Bonds6

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

2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide (PubChem CID 27767559) has the molecular formula C20H23ClN6OS and a molecular weight of 430.97 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
PubChem CID27767559
Molecular FormulaC20H23ClN6OS
Molecular Weight430.97 g/mol
Exact Mass430.13
IUPAC Name2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
SMILESN#CC1(NC(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)CCCC1
InChIInChI=1S/C20H23ClN6OS/c21-15-6-5-7-16(12-15)27-18(26-10-3-4-11-26)24-25-19(27)29-13-17(28)23-20(14-22)8-1-2-9-20/h5-7,12H,1-4,8-11,13H2,(H,23,28)
InChIKeySHISWXKJNXBLPG-UHFFFAOYSA-N
XLogP3.57
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.97
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(1-cyanocyclohexyl)acetamide
CID 29484884
N-(benzylcarbamoyl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27767497
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 46826691
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 27767416
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55482046
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 46826712
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55863829
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 40678114
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 27767510
N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980248
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
CID 55538539
N-(1-cyanocycloheptyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 55539110

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide (CID 27767559) is 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide is N#CC1(NC(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)CCCC1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide?
The InChIKey is SHISWXKJNXBLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6OS/c21-15-6-5-7-16(12-15)27-18(26-10-3-4-11-26)24-25-19(27)29-13-17(28)23-20(14-22)8-1-2-9-20/h5-7,12H,1-4,8-11,13H2,(H,23,28).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide?
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide has a molecular weight of 430.97 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide is sourced from PubChem (CID 27767559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).