2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C12H20N4O3S — CID 3212471

IUPAC2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOCCn1c(C)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C12H20N4O3S/c1-10-13-14-12(16(10)5-6-18-2)20-9-11(17)15-3-7-19-8-4-15/h3-9H2,1-2H3
InChIKeyOVCHHSIJLYJNKB-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.18
Rot. Bonds6

About 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 3212471) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID3212471
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOCCn1c(C)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C12H20N4O3S/c1-10-13-14-12(16(10)5-6-18-2)20-9-11(17)15-3-7-19-8-4-15/h3-9H2,1-2H3
InChIKeyOVCHHSIJLYJNKB-UHFFFAOYSA-N
XLogP0.18
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 3212471) is 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is COCCn1c(C)nnc1SCC(=O)N1CCOCC1.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is OVCHHSIJLYJNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-10-13-14-12(16(10)5-6-18-2)20-9-11(17)15-3-7-19-8-4-15/h3-9H2,1-2H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 300.38 g/mol, XLogP of 0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3212471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).