[(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone

C14H23N5OS — CID 7451399

IUPAC[(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCCSc1nnc([C@H]2CCCN2C(=O)N2CCCC2)n1C
InChIInChI=1S/C14H23N5OS/c1-3-21-13-16-15-12(17(13)2)11-7-6-10-19(11)14(20)18-8-4-5-9-18/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyOFHLZVQRZDABMO-LLVKDONJSA-N
MW309.44 g/mol
LogP2.28
Rot. Bonds3

About [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone

[(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 7451399) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID7451399
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name[(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCCSc1nnc([C@H]2CCCN2C(=O)N2CCCC2)n1C
InChIInChI=1S/C14H23N5OS/c1-3-21-13-16-15-12(17(13)2)11-7-6-10-19(11)14(20)18-8-4-5-9-18/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyOFHLZVQRZDABMO-LLVKDONJSA-N
XLogP2.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

cyclopentyl-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 7451468
[(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone
CID 7451290
(2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 46753110
2-[4-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9170917
2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 46747498
2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 127801756
[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 7419775
[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 46752032
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489362
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 46746734
N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46751967
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone (CID 7451399) is [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone is CCSc1nnc([C@H]2CCCN2C(=O)N2CCCC2)n1C.
What is the InChIKey of [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OFHLZVQRZDABMO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-3-21-13-16-15-12(17(13)2)11-7-6-10-19(11)14(20)18-8-4-5-9-18/h11H,3-10H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
[(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 309.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 7451399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).