2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C23H32FN5OS — CID 4880394

IUPAC2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc(-c3ccccc3F)n2C2CCCCC2)CC1
InChIInChI=1S/C23H32FN5OS/c1-3-27-13-15-28(16-14-27)22(30)17(2)31-23-26-25-21(19-11-7-8-12-20(19)24)29(23)18-9-5-4-6-10-18/h7-8,11-12,17-18H,3-6,9-10,13-16H2,1-2H3
InChIKeyJQQWLEMYSCXEGH-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.23
Rot. Bonds6

About 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 4880394) has the molecular formula C23H32FN5OS and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID4880394
Molecular FormulaC23H32FN5OS
Molecular Weight445.61 g/mol
Exact Mass445.23
IUPAC Name2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc(-c3ccccc3F)n2C2CCCCC2)CC1
InChIInChI=1S/C23H32FN5OS/c1-3-27-13-15-28(16-14-27)22(30)17(2)31-23-26-25-21(19-11-7-8-12-20(19)24)29(23)18-9-5-4-6-10-18/h7-8,11-12,17-18H,3-6,9-10,13-16H2,1-2H3
InChIKeyJQQWLEMYSCXEGH-UHFFFAOYSA-N
XLogP4.23
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7636983
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16507042
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41189534
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 78669940
(2R)-N-cyclopentyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7636800
1-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55523567
N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7299131
(2S)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7862647
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 124723701
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
(2R)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7636657

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 4880394) is 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)C(C)Sc2nnc(-c3ccccc3F)n2C2CCCCC2)CC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is JQQWLEMYSCXEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5OS/c1-3-27-13-15-28(16-14-27)22(30)17(2)31-23-26-25-21(19-11-7-8-12-20(19)24)29(23)18-9-5-4-6-10-18/h7-8,11-12,17-18H,3-6,9-10,13-16H2,1-2H3.
What are the key properties of 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 445.61 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 4880394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).