3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one

C10H18N4O3S — CID 116552032

IUPAC3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
SMILESCCn1ncnc1CC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H18N4O3S/c1-3-14-10(12-7-13-14)6-9(15)8(11)4-5-18(2,16)17/h7-8H,3-6,11H2,1-2H3
InChIKeyPTCQGJWNCYMGQZ-UHFFFAOYSA-N
MW274.35 g/mol
LogP-0.83
Rot. Bonds7

About 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one

3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one (PubChem CID 116552032) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
PubChem CID116552032
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
SMILESCCn1ncnc1CC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H18N4O3S/c1-3-14-10(12-7-13-14)6-9(15)8(11)4-5-18(2,16)17/h7-8H,3-6,11H2,1-2H3
InChIKeyPTCQGJWNCYMGQZ-UHFFFAOYSA-N
XLogP-0.83
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one
CID 116593803
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one
CID 116552034
1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 115779050
3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116593901
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116552052
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one?
The IUPAC name of 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one (CID 116552032) is 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one.
What is the SMILES notation for 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one?
The canonical SMILES for 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one is CCn1ncnc1CC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one?
The InChIKey is PTCQGJWNCYMGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-3-14-10(12-7-13-14)6-9(15)8(11)4-5-18(2,16)17/h7-8H,3-6,11H2,1-2H3.
What are the key properties of 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one?
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one has a molecular weight of 274.35 g/mol, XLogP of -0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one is sourced from PubChem (CID 116552032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).