1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C16H29N5O2S — CID 70733541

IUPAC1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCS(=O)(=O)N1CCCC(c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C16H29N5O2S/c1-3-24(22,23)21-11-7-8-14(12-21)16-18-17-15(19(16)2)13-20-9-5-4-6-10-20/h14H,3-13H2,1-2H3
InChIKeyKLNYUYLGSCQONB-UHFFFAOYSA-N
MW355.51 g/mol
LogP1.33
Rot. Bonds5

About 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 70733541) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID70733541
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCS(=O)(=O)N1CCCC(c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C16H29N5O2S/c1-3-24(22,23)21-11-7-8-14(12-21)16-18-17-15(19(16)2)13-20-9-5-4-6-10-20/h14H,3-13H2,1-2H3
InChIKeyKLNYUYLGSCQONB-UHFFFAOYSA-N
XLogP1.33
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(1-ethylsulfonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 70773391
(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 95891569
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylsulfonylethyl)piperidine
CID 119066922
4-[[5-(1-cyclopropylsulfonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 70724731
N-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70732751
4-[[5-[(3R)-1-ethylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95873162
2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95867246
1-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hexan-1-one
CID 95866696
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95867076
(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 70727688

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 70733541) is 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is CCS(=O)(=O)N1CCCC(c2nnc(CN3CCCCC3)n2C)C1.
What is the InChIKey of 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is KLNYUYLGSCQONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-3-24(22,23)21-11-7-8-14(12-21)16-18-17-15(19(16)2)13-20-9-5-4-6-10-20/h14H,3-13H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 355.51 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 70733541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).