1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one

C16H29N5O2S — CID 70713636

IUPAC1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C16H29N5O2S/c1-19(9-10-22)12-14-17-18-16(20(14)2)13-4-7-21(8-5-13)15(23)6-11-24-3/h13,22H,4-12H2,1-3H3
InChIKeyJKPVGJXHLVRKQU-UHFFFAOYSA-N
MW355.51 g/mol
LogP0.70
Rot. Bonds8

About 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one

1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 70713636) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID70713636
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C16H29N5O2S/c1-19(9-10-22)12-14-17-18-16(20(14)2)13-4-7-21(8-5-13)15(23)6-11-24-3/h13,22H,4-12H2,1-3H3
InChIKeyJKPVGJXHLVRKQU-UHFFFAOYSA-N
XLogP0.70
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one with MolForge

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Related Compounds

2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3212512
2-[({5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 70740870
2-[methyl({4-methyl-5-[1-(4-methylpentanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70768671
2-[methyl({4-methyl-5-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70776891
1-methyl-4-[(4-methyl-5-{1-[(methylthio)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]piperazine
CID 72905602
2-[4-(5-Ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-morpholin-4-ylethanone
CID 3231953
1-[3-(ethylthio)propanoyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70774520
2-[({5-[1-(N-cyclopentyl-N-methylglycyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 72914317
2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7398433
2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7398435
2-[(5-Ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 51108121
2-[[4-Butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 60351825

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one (CID 70713636) is 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1.
What is the InChIKey of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is JKPVGJXHLVRKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-19(9-10-22)12-14-17-18-16(20(14)2)13-4-7-21(8-5-13)15(23)6-11-24-3/h13,22H,4-12H2,1-3H3.
What are the key properties of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 355.51 g/mol, XLogP of 0.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 70713636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).