2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C20H25BrN4OS — CID 2527311

IUPAC2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)N1CCCC1
InChIInChI=1S/C20H25BrN4OS/c21-16-10-8-15(9-11-16)19-22-23-20(25(19)17-6-2-1-3-7-17)27-14-18(26)24-12-4-5-13-24/h8-11,17H,1-7,12-14H2
InChIKeyKOMAUVOZSCRBLA-UHFFFAOYSA-N
MW449.42 g/mol
LogP4.93
Rot. Bonds5

About 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2527311) has the molecular formula C20H25BrN4OS and a molecular weight of 449.42 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2527311
Molecular FormulaC20H25BrN4OS
Molecular Weight449.42 g/mol
Exact Mass448.09
IUPAC Name2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)N1CCCC1
InChIInChI=1S/C20H25BrN4OS/c21-16-10-8-15(9-11-16)19-22-23-20(25(19)17-6-2-1-3-7-17)27-14-18(26)24-12-4-5-13-24/h8-11,17H,1-7,12-14H2
InChIKeyKOMAUVOZSCRBLA-UHFFFAOYSA-N
XLogP4.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2492231
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-Butyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 3180953
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008927
N-cyclohexyl-2-{[5-(2-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6463821
N-cyclohexyl-2-{[4-ethyl-5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6495832
2-[(4-Cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 990955
2-(4-Benzyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 656223
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5158096
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5217294
2-[[5-(3-Bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 660934
N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3256124

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2527311) is 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)N1CCCC1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is KOMAUVOZSCRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4OS/c21-16-10-8-15(9-11-16)19-22-23-20(25(19)17-6-2-1-3-7-17)27-14-18(26)24-12-4-5-13-24/h8-11,17H,1-7,12-14H2.
What are the key properties of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 449.42 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2527311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).