2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C17H21FN4OS — CID 7421158

IUPAC2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)C1
InChIInChI=1S/C17H21FN4OS/c1-12-4-3-9-22(10-12)15(23)11-24-17-20-19-16(21(17)2)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1
InChIKeyBJIGAWAWHZGBQG-LBPRGKRZSA-N
MW348.45 g/mol
LogP2.97
Rot. Bonds4

About 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 7421158) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID7421158
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)C1
InChIInChI=1S/C17H21FN4OS/c1-12-4-3-9-22(10-12)15(23)11-24-17-20-19-16(21(17)2)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1
InChIKeyBJIGAWAWHZGBQG-LBPRGKRZSA-N
XLogP2.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 7421158) is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)C1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is BJIGAWAWHZGBQG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-12-4-3-9-22(10-12)15(23)11-24-17-20-19-16(21(17)2)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7421158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).