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

C15H17FN4OS — CID 893142

IUPAC2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1nnc(SCC(=O)N2CCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C15H17FN4OS/c1-11-17-18-15(20(11)13-6-4-12(16)5-7-13)22-10-14(21)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChIKeyFTPIPFQZQFGAAM-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.43
Rot. Bonds4

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

2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 893142) has the molecular formula C15H17FN4OS and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID893142
Molecular FormulaC15H17FN4OS
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1nnc(SCC(=O)N2CCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C15H17FN4OS/c1-11-17-18-15(20(11)13-6-4-12(16)5-7-13)22-10-14(21)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChIKeyFTPIPFQZQFGAAM-UHFFFAOYSA-N
XLogP2.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 893142) is 2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1nnc(SCC(=O)N2CCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is FTPIPFQZQFGAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4OS/c1-11-17-18-15(20(11)13-6-4-12(16)5-7-13)22-10-14(21)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 320.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 893142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).