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

C16H27N5O2S — CID 70760578

IUPAC1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(CN2CCCC2)nnc1C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C16H27N5O2S/c1-19-15(12-20-8-2-3-9-20)17-18-16(19)13-6-10-21(11-7-13)24(22,23)14-4-5-14/h13-14H,2-12H2,1H3
InChIKeyBFLITAPCVUALNE-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.08
Rot. Bonds5

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

1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 70760578) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID70760578
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(CN2CCCC2)nnc1C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C16H27N5O2S/c1-19-15(12-20-8-2-3-9-20)17-18-16(19)13-6-10-21(11-7-13)24(22,23)14-4-5-14/h13-14H,2-12H2,1H3
InChIKeyBFLITAPCVUALNE-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 70760578) is 1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(CN2CCCC2)nnc1C1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is BFLITAPCVUALNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-19-15(12-20-8-2-3-9-20)17-18-16(19)13-6-10-21(11-7-13)24(22,23)14-4-5-14/h13-14H,2-12H2,1H3.
What are the key properties of 1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 353.49 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 70760578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).