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

C20H25FN4OS — CID 2623396

IUPAC2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)N1CCCC1
InChIInChI=1S/C20H25FN4OS/c21-17-11-5-4-10-16(17)19-22-23-20(25(19)15-8-2-1-3-9-15)27-14-18(26)24-12-6-7-13-24/h4-5,10-11,15H,1-3,6-9,12-14H2
InChIKeyBKFZOIFHBCJRQK-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.30
Rot. Bonds5

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

2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2623396) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2623396
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)N1CCCC1
InChIInChI=1S/C20H25FN4OS/c21-17-11-5-4-10-16(17)19-22-23-20(25(19)15-8-2-1-3-9-15)27-14-18(26)24-12-6-7-13-24/h4-5,10-11,15H,1-3,6-9,12-14H2
InChIKeyBKFZOIFHBCJRQK-UHFFFAOYSA-N
XLogP4.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2623396) is 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)N1CCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BKFZOIFHBCJRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c21-17-11-5-4-10-16(17)19-22-23-20(25(19)15-8-2-1-3-9-15)27-14-18(26)24-12-6-7-13-24/h4-5,10-11,15H,1-3,6-9,12-14H2.
What are the key properties of 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 388.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2623396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).