4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine

C16H22N4O2S — CID 649947

IUPAC4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCn1c(COc2ccccc2)nnc1SCCN1CCOCC1
InChIInChI=1S/C16H22N4O2S/c1-19-15(13-22-14-5-3-2-4-6-14)17-18-16(19)23-12-9-20-7-10-21-11-8-20/h2-6H,7-13H2,1H3
InChIKeyRCBAZEOVNQMEAS-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.82
Rot. Bonds7

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

4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (PubChem CID 649947) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
PubChem CID649947
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCn1c(COc2ccccc2)nnc1SCCN1CCOCC1
InChIInChI=1S/C16H22N4O2S/c1-19-15(13-22-14-5-3-2-4-6-14)17-18-16(19)23-12-9-20-7-10-21-11-8-20/h2-6H,7-13H2,1H3
InChIKeyRCBAZEOVNQMEAS-UHFFFAOYSA-N
XLogP1.82
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (CID 649947) is 4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is Cn1c(COc2ccccc2)nnc1SCCN1CCOCC1.
What is the InChIKey of 4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The InChIKey is RCBAZEOVNQMEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-19-15(13-22-14-5-3-2-4-6-14)17-18-16(19)23-12-9-20-7-10-21-11-8-20/h2-6H,7-13H2,1H3.
What are the key properties of 4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine has a molecular weight of 334.44 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 649947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).