[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone

C13H21N5OS — CID 56795609

IUPAC[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESCn1ncnc1CN1CCCC1C(=O)N1CCSCC1
InChIInChI=1S/C13H21N5OS/c1-16-12(14-10-15-16)9-18-4-2-3-11(18)13(19)17-5-7-20-8-6-17/h10-11H,2-9H2,1H3
InChIKeyYNDMWKCLZJYMTB-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.35
Rot. Bonds3

About [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone

[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone (PubChem CID 56795609) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
PubChem CID56795609
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESCn1ncnc1CN1CCCC1C(=O)N1CCSCC1
InChIInChI=1S/C13H21N5OS/c1-16-12(14-10-15-16)9-18-4-2-3-11(18)13(19)17-5-7-20-8-6-17/h10-11H,2-9H2,1H3
InChIKeyYNDMWKCLZJYMTB-UHFFFAOYSA-N
XLogP0.35
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone (CID 56795609) is [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone is Cn1ncnc1CN1CCCC1C(=O)N1CCSCC1.
What is the InChIKey of [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is YNDMWKCLZJYMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-16-12(14-10-15-16)9-18-4-2-3-11(18)13(19)17-5-7-20-8-6-17/h10-11H,2-9H2,1H3.
What are the key properties of [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 295.41 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 56795609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).