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

C12H18F3N5OS — CID 122134205

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESCc1nc(SCC(=O)N2CCN(CC(F)(F)F)C(C)C2)n[nH]1
InChIInChI=1S/C12H18F3N5OS/c1-8-5-19(3-4-20(8)7-12(13,14)15)10(21)6-22-11-16-9(2)17-18-11/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyYVFSNVQNEGKBFZ-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.30
Rot. Bonds4

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 122134205) has the molecular formula C12H18F3N5OS and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID122134205
Molecular FormulaC12H18F3N5OS
Molecular Weight337.37 g/mol
Exact Mass337.12
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESCc1nc(SCC(=O)N2CCN(CC(F)(F)F)C(C)C2)n[nH]1
InChIInChI=1S/C12H18F3N5OS/c1-8-5-19(3-4-20(8)7-12(13,14)15)10(21)6-22-11-16-9(2)17-18-11/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyYVFSNVQNEGKBFZ-UHFFFAOYSA-N
XLogP1.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
CID 174236619
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133130299
1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118765990
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3895182
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 43213316
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95726233
1-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97128087
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
CID 166368245
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72877031
1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318016
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4786143

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 122134205) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is Cc1nc(SCC(=O)N2CCN(CC(F)(F)F)C(C)C2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is YVFSNVQNEGKBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5OS/c1-8-5-19(3-4-20(8)7-12(13,14)15)10(21)6-22-11-16-9(2)17-18-11/h8H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 337.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122134205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).