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

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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).