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

C14H16N4O3S — CID 856089

IUPAC2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCOCC1
InChIInChI=1S/C14H16N4O3S/c19-11-4-2-1-3-10(11)13-15-14(17-16-13)22-9-12(20)18-5-7-21-8-6-18/h1-4,19H,5-9H2,(H,15,16,17)
InChIKeyBDJSVXDKRKVZEJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.13
Rot. Bonds4

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

2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 856089) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID856089
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCOCC1
InChIInChI=1S/C14H16N4O3S/c19-11-4-2-1-3-10(11)13-15-14(17-16-13)22-9-12(20)18-5-7-21-8-6-18/h1-4,19H,5-9H2,(H,15,16,17)
InChIKeyBDJSVXDKRKVZEJ-UHFFFAOYSA-N
XLogP1.13
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 856089) is 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCOCC1.
What is the InChIKey of 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is BDJSVXDKRKVZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c19-11-4-2-1-3-10(11)13-15-14(17-16-13)22-9-12(20)18-5-7-21-8-6-18/h1-4,19H,5-9H2,(H,15,16,17).
What are the key properties of 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 320.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 856089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).