1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

C14H22F3N5OS — CID 70784712

IUPAC1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)CSC(F)(F)F)C2)n1C
InChIInChI=1S/C14H22F3N5OS/c1-20(2)8-11-18-19-13(21(11)3)10-5-4-6-22(7-10)12(23)9-24-14(15,16)17/h10H,4-9H2,1-3H3
InChIKeyFUOFQHVJYGRPBV-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.84
Rot. Bonds5

About 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 70784712) has the molecular formula C14H22F3N5OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
PubChem CID70784712
Molecular FormulaC14H22F3N5OS
Molecular Weight365.43 g/mol
Exact Mass365.15
IUPAC Name1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)CSC(F)(F)F)C2)n1C
InChIInChI=1S/C14H22F3N5OS/c1-20(2)8-11-18-19-13(21(11)3)10-5-4-6-22(7-10)12(23)9-24-14(15,16)17/h10H,4-9H2,1-3H3
InChIKeyFUOFQHVJYGRPBV-UHFFFAOYSA-N
XLogP1.84
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (CID 70784712) is 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is CN(C)Cc1nnc(C2CCCN(C(=O)CSC(F)(F)F)C2)n1C.
What is the InChIKey of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is FUOFQHVJYGRPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5OS/c1-20(2)8-11-18-19-13(21(11)3)10-5-4-6-22(7-10)12(23)9-24-14(15,16)17/h10H,4-9H2,1-3H3.
What are the key properties of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 365.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 70784712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).