2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C22H31N5O3S2 — CID 647318

IUPAC2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H31N5O3S2/c1-2-27-21(23-24-22(27)31-17-20(28)25-13-7-8-14-25)18-9-11-19(12-10-18)32(29,30)26-15-5-3-4-6-16-26/h9-12H,2-8,13-17H2,1H3
InChIKeyUTXFZWGAQDXNLL-UHFFFAOYSA-N
MW477.66 g/mol
LogP3.24
Rot. Bonds7

About 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 647318) has the molecular formula C22H31N5O3S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID647318
Molecular FormulaC22H31N5O3S2
Molecular Weight477.66 g/mol
Exact Mass477.19
IUPAC Name2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H31N5O3S2/c1-2-27-21(23-24-22(27)31-17-20(28)25-13-7-8-14-25)18-9-11-19(12-10-18)32(29,30)26-15-5-3-4-6-16-26/h9-12H,2-8,13-17H2,1H3
InChIKeyUTXFZWGAQDXNLL-UHFFFAOYSA-N
XLogP3.24
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-Diethyl-4-{4-ethyl-5-[2-(2-methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-4H-[1,2,4]triazol-3-yl}-benzenesulfonamide
CID 3184597
1-{4-Methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1174612
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4788414
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5138410
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5198713
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(3-methyl-piperidin-1-yl)-ethanone
CID 644853
4-Methyl-3-methylsulfanyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 649221
2-{4-Ethyl-5-[4-(4-methyl-piperazine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-piperidin-1-yl-ethanone
CID 650593
3-Ethylsulfanyl-4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 654172
N-cyclopentyl-2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetamide
CID 655412
1-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1140752
4-[4-(5-Ethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168068

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 647318) is 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is UTXFZWGAQDXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S2/c1-2-27-21(23-24-22(27)31-17-20(28)25-13-7-8-14-25)18-9-11-19(12-10-18)32(29,30)26-15-5-3-4-6-16-26/h9-12H,2-8,13-17H2,1H3.
What are the key properties of 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 477.66 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 647318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).