4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine

C16H27N5O2S — CID 70784075

IUPAC4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C16H27N5O2S/c1-24(22,23)20-10-6-13(7-11-20)16-18-17-15(21(16)14-4-5-14)12-19-8-2-3-9-19/h13-14H,2-12H2,1H3
InChIKeyPRBQGWYWPCTRKO-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.35
Rot. Bonds5

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

4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (PubChem CID 70784075) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
PubChem CID70784075
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C16H27N5O2S/c1-24(22,23)20-10-6-13(7-11-20)16-18-17-15(21(16)14-4-5-14)12-19-8-2-3-9-19/h13-14H,2-12H2,1H3
InChIKeyPRBQGWYWPCTRKO-UHFFFAOYSA-N
XLogP1.35
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (CID 70784075) is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The InChIKey is PRBQGWYWPCTRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-24(22,23)20-10-6-13(7-11-20)16-18-17-15(21(16)14-4-5-14)12-19-8-2-3-9-19/h13-14H,2-12H2,1H3.
What are the key properties of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine has a molecular weight of 353.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 70784075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).