2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone

C25H25FN6OS — CID 24657388

IUPAC2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
SMILESNn1c(SCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C25H25FN6OS/c26-21-10-8-19(9-11-21)24-28-29-25(32(24)27)34-17-23(33)31-14-12-30(13-15-31)16-20-6-3-5-18-4-1-2-7-22(18)20/h1-11H,12-17,27H2
InChIKeyHTSBMXYJYDGEJJ-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.39
Rot. Bonds6

About 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 24657388) has the molecular formula C25H25FN6OS and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID24657388
Molecular FormulaC25H25FN6OS
Molecular Weight476.58 g/mol
Exact Mass476.18
IUPAC Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
SMILESNn1c(SCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C25H25FN6OS/c26-21-10-8-19(9-11-21)24-28-29-25(32(24)27)34-17-23(33)31-14-12-30(13-15-31)16-20-6-3-5-18-4-1-2-7-22(18)20/h1-11H,12-17,27H2
InChIKeyHTSBMXYJYDGEJJ-UHFFFAOYSA-N
XLogP3.39
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7989596
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 78589473
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7989648
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27965345
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989593
1-(4-benzylpiperazin-1-yl)-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1197911
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7989507
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
3-(2-fluorophenyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 9398051

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone (CID 24657388) is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone is Nn1c(SCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is HTSBMXYJYDGEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6OS/c26-21-10-8-19(9-11-21)24-28-29-25(32(24)27)34-17-23(33)31-14-12-30(13-15-31)16-20-6-3-5-18-4-1-2-7-22(18)20/h1-11H,12-17,27H2.
What are the key properties of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 476.58 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24657388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).