1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H24F3N5OS — CID 3807983

IUPAC1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCCN(C(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2C)C1
InChIInChI=1S/C19H24F3N5OS/c1-13-5-4-8-27(11-13)17(28)12-29-18-25-24-16(26(18)2)10-23-15-7-3-6-14(9-15)19(20,21)22/h3,6-7,9,13,23H,4-5,8,10-12H2,1-2H3
InChIKeyAERPLCVWOLXEBU-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.80
Rot. Bonds6

About 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3807983) has the molecular formula C19H24F3N5OS and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3807983
Molecular FormulaC19H24F3N5OS
Molecular Weight427.50 g/mol
Exact Mass427.17
IUPAC Name1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCCN(C(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2C)C1
InChIInChI=1S/C19H24F3N5OS/c1-13-5-4-8-27(11-13)17(28)12-29-18-25-24-16(26(18)2)10-23-15-7-3-6-14(9-15)19(20,21)22/h3,6-7,9,13,23H,4-5,8,10-12H2,1-2H3
InChIKeyAERPLCVWOLXEBU-UHFFFAOYSA-N
XLogP3.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
3-(3-methylpiperidin-1-yl)-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
CID 108952355
2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1173616
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7116643
N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 43811310
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 55029412
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
N-[4-[4-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139824
N-[4-[4-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139827
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 857600
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155017
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7690618

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3807983) is 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC1CCCN(C(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2C)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is AERPLCVWOLXEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5OS/c1-13-5-4-8-27(11-13)17(28)12-29-18-25-24-16(26(18)2)10-23-15-7-3-6-14(9-15)19(20,21)22/h3,6-7,9,13,23H,4-5,8,10-12H2,1-2H3.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 427.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3807983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).