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

C8H12N4O4S — CID 66216596

IUPAC3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide
SMILESNC(=O)CCS(=O)(=O)CCn1cc(C=O)nn1
InChIInChI=1S/C8H12N4O4S/c9-8(14)1-3-17(15,16)4-2-12-5-7(6-13)10-11-12/h5-6H,1-4H2,(H2,9,14)
InChIKeyOIRUMDDZFYVMDE-UHFFFAOYSA-N
MW260.27 g/mol
LogP-1.62
Rot. Bonds7

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

3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide (PubChem CID 66216596) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide
PubChem CID66216596
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide
SMILESNC(=O)CCS(=O)(=O)CCn1cc(C=O)nn1
InChIInChI=1S/C8H12N4O4S/c9-8(14)1-3-17(15,16)4-2-12-5-7(6-13)10-11-12/h5-6H,1-4H2,(H2,9,14)
InChIKeyOIRUMDDZFYVMDE-UHFFFAOYSA-N
XLogP-1.62
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylsulfonyl]propanamide
CID 81445214
3-[2-[4-(3-aminopropyl)triazol-1-yl]ethylsulfonyl]propanamide
CID 106221658
4-(4-formyltriazol-1-yl)-N,N-dimethylbutanamide
CID 66214983
1-hexyltriazole-4-carbaldehyde
CID 66213783
3-[2-[4-(2,3-dihydro-1H-inden-5-yl)triazol-1-yl]ethylsulfonyl]propanamide
CID 138013726
N-carbamoyl-2-(4-formyltriazol-1-yl)acetamide
CID 66214589
1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde
CID 103018728
N-cyclohexyl-3-(4-formyltriazol-1-yl)propanamide
CID 66215181
1-(2-ethoxyethyl)triazole-4-carbaldehyde
CID 66215370
benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate
CID 121208843
1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde
CID 122241341
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide?
The IUPAC name of 3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide (CID 66216596) is 3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide is NC(=O)CCS(=O)(=O)CCn1cc(C=O)nn1.
What is the InChIKey of 3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide?
The InChIKey is OIRUMDDZFYVMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c9-8(14)1-3-17(15,16)4-2-12-5-7(6-13)10-11-12/h5-6H,1-4H2,(H2,9,14).
What are the key properties of 3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide?
3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide has a molecular weight of 260.27 g/mol, XLogP of -1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-formyltriazol-1-yl)ethylsulfonyl]propanamide is sourced from PubChem (CID 66216596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).