4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine

C15H20N4OS — CID 900766

IUPAC4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1SCc1ccccc1
InChIInChI=1S/C15H20N4OS/c1-18-14(11-19-7-9-20-10-8-19)16-17-15(18)21-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyBXERDBSVUNGROH-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.94
Rot. Bonds5

About 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine

4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine (PubChem CID 900766) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
PubChem CID900766
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1SCc1ccccc1
InChIInChI=1S/C15H20N4OS/c1-18-14(11-19-7-9-20-10-8-19)16-17-15(18)21-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyBXERDBSVUNGROH-UHFFFAOYSA-N
XLogP1.94
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine?
The IUPAC name of 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine (CID 900766) is 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine.
What is the SMILES notation for 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine?
The canonical SMILES for 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine is Cn1c(CN2CCOCC2)nnc1SCc1ccccc1.
What is the InChIKey of 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine?
The InChIKey is BXERDBSVUNGROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-18-14(11-19-7-9-20-10-8-19)16-17-15(18)21-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine?
4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine has a molecular weight of 304.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine is sourced from PubChem (CID 900766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).