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

C20H18ClF2N5OS — CID 46826691

IUPAC2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H18ClF2N5OS/c21-13-4-3-5-15(10-13)28-19(27-8-1-2-9-27)25-26-20(28)30-12-18(29)24-14-6-7-16(22)17(23)11-14/h3-7,10-11H,1-2,8-9,12H2,(H,24,29)
InChIKeyHXVJMLZBKLRSRY-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.53
Rot. Bonds6

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

2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 46826691) has the molecular formula C20H18ClF2N5OS and a molecular weight of 449.91 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID46826691
Molecular FormulaC20H18ClF2N5OS
Molecular Weight449.91 g/mol
Exact Mass449.09
IUPAC Name2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H18ClF2N5OS/c21-13-4-3-5-15(10-13)28-19(27-8-1-2-9-27)25-26-20(28)30-12-18(29)24-14-6-7-16(22)17(23)11-14/h3-7,10-11H,1-2,8-9,12H2,(H,24,29)
InChIKeyHXVJMLZBKLRSRY-UHFFFAOYSA-N
XLogP4.53
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 27767416
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
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55482046
N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728
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-(1-cyanocyclopentyl)acetamide
CID 27767559
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 46826795
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 27767510
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46827125
(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41471351
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658

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-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 46826691) is 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is HXVJMLZBKLRSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5OS/c21-13-4-3-5-15(10-13)28-19(27-8-1-2-9-27)25-26-20(28)30-12-18(29)24-14-6-7-16(22)17(23)11-14/h3-7,10-11H,1-2,8-9,12H2,(H,24,29).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 449.91 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 46826691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).