3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide

C9H16N4O4S — CID 81445214

IUPAC3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide
SMILESCC(O)c1cn(CCS(=O)(=O)CCC(N)=O)nn1
InChIInChI=1S/C9H16N4O4S/c1-7(14)8-6-13(12-11-8)3-5-18(16,17)4-2-9(10)15/h6-7,14H,2-5H2,1H3,(H2,10,15)
InChIKeyQQWXLOHZFVDRNJ-UHFFFAOYSA-N
MW276.32 g/mol
LogP-1.38
Rot. Bonds7

About 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide

3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide (PubChem CID 81445214) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide
PubChem CID81445214
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Name3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide
SMILESCC(O)c1cn(CCS(=O)(=O)CCC(N)=O)nn1
InChIInChI=1S/C9H16N4O4S/c1-7(14)8-6-13(12-11-8)3-5-18(16,17)4-2-9(10)15/h6-7,14H,2-5H2,1H3,(H2,10,15)
InChIKeyQQWXLOHZFVDRNJ-UHFFFAOYSA-N
XLogP-1.38
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide?
The IUPAC name of 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide (CID 81445214) is 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide is CC(O)c1cn(CCS(=O)(=O)CCC(N)=O)nn1.
What is the InChIKey of 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide?
The InChIKey is QQWXLOHZFVDRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-7(14)8-6-13(12-11-8)3-5-18(16,17)4-2-9(10)15/h6-7,14H,2-5H2,1H3,(H2,10,15).
What are the key properties of 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide?
3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide has a molecular weight of 276.32 g/mol, XLogP of -1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide is sourced from PubChem (CID 81445214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).