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

C12H14N4O2S2 — CID 3457229

IUPAC1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCOCC1
InChIInChI=1S/C12H14N4O2S2/c17-10(16-3-5-18-6-4-16)8-20-12-13-11(14-15-12)9-2-1-7-19-9/h1-2,7H,3-6,8H2,(H,13,14,15)
InChIKeyZCFSZFAJHIAKAN-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.48
Rot. Bonds4

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

1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3457229) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3457229
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCOCC1
InChIInChI=1S/C12H14N4O2S2/c17-10(16-3-5-18-6-4-16)8-20-12-13-11(14-15-12)9-2-1-7-19-9/h1-2,7H,3-6,8H2,(H,13,14,15)
InChIKeyZCFSZFAJHIAKAN-UHFFFAOYSA-N
XLogP1.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3457229) is 1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ZCFSZFAJHIAKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c17-10(16-3-5-18-6-4-16)8-20-12-13-11(14-15-12)9-2-1-7-19-9/h1-2,7H,3-6,8H2,(H,13,14,15).
What are the key properties of 1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 310.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3457229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).