4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine

C16H29N5O2S — CID 70781308

IUPAC4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C16H29N5O2S/c1-3-21-15(13-19-9-5-6-10-19)17-18-16(21)14-7-11-20(12-8-14)24(22,23)4-2/h14H,3-13H2,1-2H3
InChIKeyNNYBRCNKENQQIG-UHFFFAOYSA-N
MW355.51 g/mol
LogP1.42
Rot. Bonds6

About 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine

4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine (PubChem CID 70781308) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
PubChem CID70781308
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C16H29N5O2S/c1-3-21-15(13-19-9-5-6-10-19)17-18-16(21)14-7-11-20(12-8-14)24(22,23)4-2/h14H,3-13H2,1-2H3
InChIKeyNNYBRCNKENQQIG-UHFFFAOYSA-N
XLogP1.42
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 70729924
1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70733541
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine
CID 72925234
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine
CID 70737667
[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 70728724
5-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 72902885
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
CID 72868615
(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
4-[[5-(1-ethylsulfonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 70773391
1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70751340
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The IUPAC name of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine (CID 70781308) is 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine.
What is the SMILES notation for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The canonical SMILES for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine is CCn1c(CN2CCCC2)nnc1C1CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The InChIKey is NNYBRCNKENQQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-3-21-15(13-19-9-5-6-10-19)17-18-16(21)14-7-11-20(12-8-14)24(22,23)4-2/h14H,3-13H2,1-2H3.
What are the key properties of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine has a molecular weight of 355.51 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine is sourced from PubChem (CID 70781308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).