1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H23F3N6OS — CID 60596978

IUPAC1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3nnc(-c4ccncc4)n3CC(F)(F)F)CC2)c1
InChIInChI=1S/C22H23F3N6OS/c1-16-3-2-4-18(13-16)29-9-11-30(12-10-29)19(32)14-33-21-28-27-20(17-5-7-26-8-6-17)31(21)15-22(23,24)25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyIGEGLXJPXLKVHC-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.65
Rot. Bonds6

About 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 60596978) has the molecular formula C22H23F3N6OS and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID60596978
Molecular FormulaC22H23F3N6OS
Molecular Weight476.53 g/mol
Exact Mass476.16
IUPAC Name1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3nnc(-c4ccncc4)n3CC(F)(F)F)CC2)c1
InChIInChI=1S/C22H23F3N6OS/c1-16-3-2-4-18(13-16)29-9-11-30(12-10-29)19(32)14-33-21-28-27-20(17-5-7-26-8-6-17)31(21)15-22(23,24)25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyIGEGLXJPXLKVHC-UHFFFAOYSA-N
XLogP3.65
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16542630
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112777687
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461417
1-[4-(3-methylphenyl)piperazin-1-yl]-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylethanone
CID 50835964
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 50836121
4-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 55443705
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461433
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 24570958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 60596978) is 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cccc(N2CCN(C(=O)CSc3nnc(-c4ccncc4)n3CC(F)(F)F)CC2)c1.
What is the InChIKey of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is IGEGLXJPXLKVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6OS/c1-16-3-2-4-18(13-16)29-9-11-30(12-10-29)19(32)14-33-21-28-27-20(17-5-7-26-8-6-17)31(21)15-22(23,24)25/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 476.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 60596978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).