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

C9H14N4O2S — CID 3440519

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCn1cnnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C9H14N4O2S/c1-12-7-10-11-9(12)16-6-8(14)13-2-4-15-5-3-13/h7H,2-6H2,1H3
InChIKeyMVLKDBYGNLFMKP-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.23
Rot. Bonds3

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 3440519) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID3440519
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCn1cnnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C9H14N4O2S/c1-12-7-10-11-9(12)16-6-8(14)13-2-4-15-5-3-13/h7H,2-6H2,1H3
InChIKeyMVLKDBYGNLFMKP-UHFFFAOYSA-N
XLogP-0.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 3440519) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is Cn1cnnc1SCC(=O)N1CCOCC1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is MVLKDBYGNLFMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-12-7-10-11-9(12)16-6-8(14)13-2-4-15-5-3-13/h7H,2-6H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 242.30 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3440519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).