[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone

C18H17FN4OS — CID 53192467

IUPAC[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(c2nc(-c3ccc(F)cc3)n[nH]2)CC1
InChIInChI=1S/C18H17FN4OS/c19-15-3-1-12(2-4-15)16-20-17(22-21-16)13-5-8-23(9-6-13)18(24)14-7-10-25-11-14/h1-4,7,10-11,13H,5-6,8-9H2,(H,20,21,22)
InChIKeyUTHRRFPYQQMYKA-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.69
Rot. Bonds3

About [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone

[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 53192467) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID53192467
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(c2nc(-c3ccc(F)cc3)n[nH]2)CC1
InChIInChI=1S/C18H17FN4OS/c19-15-3-1-12(2-4-15)16-20-17(22-21-16)13-5-8-23(9-6-13)18(24)14-7-10-25-11-14/h1-4,7,10-11,13H,5-6,8-9H2,(H,20,21,22)
InChIKeyUTHRRFPYQQMYKA-UHFFFAOYSA-N
XLogP3.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorobenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2206587
(3-(5-phenyl-1H-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 53482717
N-(2-phenylethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457372
3-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-1-(thiophene-3-carbonyl)piperidine
CID 53192234
1-(4-Fluorobenzoyl)-4-(5-phenyl-4H-1,2,4-triazol-3-YL)piperidine
CID 53192388
1-(3-Fluorobenzoyl)-4-(5-phenyl-4H-1,2,4-triazol-3-YL)piperidine
CID 53192389
{4-[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]piperidino}(2-thienyl)methanone
CID 53192465
1-Benzoyl-4-[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-YL]piperidine
CID 53192470
1-(2-Fluorobenzoyl)-4-[(5-phenyl-4H-1,2,4-triazol-3-YL)methyl]piperidine
CID 124073279
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 145949522
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide
CID 156574697
1-[4-(5-phenyl-4H-1,2,4-triazol-3-yl)piperidino]-2-(2-thienyl)-1-ethanone
CID 52878705

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 53192467) is [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC(c2nc(-c3ccc(F)cc3)n[nH]2)CC1.
What is the InChIKey of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is UTHRRFPYQQMYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c19-15-3-1-12(2-4-15)16-20-17(22-21-16)13-5-8-23(9-6-13)18(24)14-7-10-25-11-14/h1-4,7,10-11,13H,5-6,8-9H2,(H,20,21,22).
What are the key properties of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 356.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 53192467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).