2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C23H22FN5OS — CID 4648609

IUPAC2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C23H22FN5OS/c24-16-8-10-17(11-9-16)29-22(19-14-25-20-7-3-2-6-18(19)20)26-27-23(29)31-15-21(30)28-12-4-1-5-13-28/h2-3,6-11,14,25H,1,4-5,12-13,15H2
InChIKeyBFLSLEOVYDUGNM-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.66
Rot. Bonds5

About 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 4648609) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID4648609
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC Name2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C23H22FN5OS/c24-16-8-10-17(11-9-16)29-22(19-14-25-20-7-3-2-6-18(19)20)26-27-23(29)31-15-21(30)28-12-4-1-5-13-28/h2-3,6-11,14,25H,1,4-5,12-13,15H2
InChIKeyBFLSLEOVYDUGNM-UHFFFAOYSA-N
XLogP4.66
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 4648609) is 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is BFLSLEOVYDUGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS/c24-16-8-10-17(11-9-16)29-22(19-14-25-20-7-3-2-6-18(19)20)26-27-23(29)31-15-21(30)28-12-4-1-5-13-28/h2-3,6-11,14,25H,1,4-5,12-13,15H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 435.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 4648609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).