4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium

C11H21N4OS+ — CID 2201243

IUPAC4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium
SMILESCCCSc1nnc(C[NH+]2CCOCC2)n1C
InChIInChI=1S/C11H20N4OS/c1-3-8-17-11-13-12-10(14(11)2)9-15-4-6-16-7-5-15/h3-9H2,1-2H3/p+1
InChIKeyPPKBHBYMQVUYAM-UHFFFAOYSA-O
MW257.38 g/mol
LogP-0.27
Rot. Bonds5

About 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium

4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium (PubChem CID 2201243) has the molecular formula C11H21N4OS+ and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium
PubChem CID2201243
Molecular FormulaC11H21N4OS+
Molecular Weight257.38 g/mol
Exact Mass257.14
IUPAC Name4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium
SMILESCCCSc1nnc(C[NH+]2CCOCC2)n1C
InChIInChI=1S/C11H20N4OS/c1-3-8-17-11-13-12-10(14(11)2)9-15-4-6-16-7-5-15/h3-9H2,1-2H3/p+1
InChIKeyPPKBHBYMQVUYAM-UHFFFAOYSA-O
XLogP-0.27
TPSA44.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium?
The IUPAC name of 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium (CID 2201243) is 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium.
What is the SMILES notation for 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium?
The canonical SMILES for 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium is CCCSc1nnc(C[NH+]2CCOCC2)n1C.
What is the InChIKey of 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium?
The InChIKey is PPKBHBYMQVUYAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N4OS/c1-3-8-17-11-13-12-10(14(11)2)9-15-4-6-16-7-5-15/h3-9H2,1-2H3/p+1.
What are the key properties of 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium?
4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium has a molecular weight of 257.38 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium is sourced from PubChem (CID 2201243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).