1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone

C8H13N3OS — CID 114685850

IUPAC1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cnnn1C
InChIInChI=1S/C8H13N3OS/c1-3-4-13-6-8(12)7-5-9-10-11(7)2/h5H,3-4,6H2,1-2H3
InChIKeyLWTLTWWNXGPKKD-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.14
Rot. Bonds5

About 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone

1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone (PubChem CID 114685850) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone
PubChem CID114685850
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cnnn1C
InChIInChI=1S/C8H13N3OS/c1-3-4-13-6-8(12)7-5-9-10-11(7)2/h5H,3-4,6H2,1-2H3
InChIKeyLWTLTWWNXGPKKD-UHFFFAOYSA-N
XLogP1.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyltriazol-4-yl)propan-1-one
CID 114685623
1-(3-methyltriazol-4-yl)dodecan-1-one
CID 115806821
2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone
CID 115806661
3-(diethylamino)-1-(3-methyltriazol-4-yl)propan-1-one
CID 114686003
3-methyltriazole-4-carbonyl chloride
CID 119095890
3-methyl-N-propyltriazole-4-carboxamide
CID 130733384
2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone
CID 114685716
1-(5-methyl-3-pyridinyl)-2-propylsulfanylethanone
CID 115373986
1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone
CID 114692177
2-hydroxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
CID 103446695
2-(diethylamino)-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
CID 114685974
2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 43802074

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone?
The IUPAC name of 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone (CID 114685850) is 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone is CCCSCC(=O)c1cnnn1C.
What is the InChIKey of 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone?
The InChIKey is LWTLTWWNXGPKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-3-4-13-6-8(12)7-5-9-10-11(7)2/h5H,3-4,6H2,1-2H3.
What are the key properties of 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone?
1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone has a molecular weight of 199.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone is sourced from PubChem (CID 114685850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).