[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone

C13H21N5O2S — CID 3232026

IUPAC[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone
SMILESCSc1nnc(C2CCCN2C(=O)N2CCOCC2)n1C
InChIInChI=1S/C13H21N5O2S/c1-16-11(14-15-12(16)21-2)10-4-3-5-18(10)13(19)17-6-8-20-9-7-17/h10H,3-9H2,1-2H3
InChIKeyIWHIKGIMTUOEPH-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.13
Rot. Bonds2

About [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone

[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 3232026) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone
PubChem CID3232026
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone
SMILESCSc1nnc(C2CCCN2C(=O)N2CCOCC2)n1C
InChIInChI=1S/C13H21N5O2S/c1-16-11(14-15-12(16)21-2)10-4-3-5-18(10)13(19)17-6-8-20-9-7-17/h10H,3-9H2,1-2H3
InChIKeyIWHIKGIMTUOEPH-UHFFFAOYSA-N
XLogP1.13
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone (CID 3232026) is [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone is CSc1nnc(C2CCCN2C(=O)N2CCOCC2)n1C.
What is the InChIKey of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is IWHIKGIMTUOEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-16-11(14-15-12(16)21-2)10-4-3-5-18(10)13(19)17-6-8-20-9-7-17/h10H,3-9H2,1-2H3.
What are the key properties of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone?
[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 311.41 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3232026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).