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

C10H16N4O2S — CID 803118

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1nnc(SCC(=O)N2CCOCC2)n1C
InChIInChI=1S/C10H16N4O2S/c1-8-11-12-10(13(8)2)17-7-9(15)14-3-5-16-6-4-14/h3-7H2,1-2H3
InChIKeyRRXQEVRBXBKLRX-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.07
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 803118) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID803118
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1nnc(SCC(=O)N2CCOCC2)n1C
InChIInChI=1S/C10H16N4O2S/c1-8-11-12-10(13(8)2)17-7-9(15)14-3-5-16-6-4-14/h3-7H2,1-2H3
InChIKeyRRXQEVRBXBKLRX-UHFFFAOYSA-N
XLogP0.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 803118) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is Cc1nnc(SCC(=O)N2CCOCC2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is RRXQEVRBXBKLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-8-11-12-10(13(8)2)17-7-9(15)14-3-5-16-6-4-14/h3-7H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 256.33 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 803118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).