2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone

C13H21N3OS — CID 105110562

IUPAC2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone
SMILESCC(C)Cn1ncnc1CC(=O)C1(C)CCCS1
InChIInChI=1S/C13H21N3OS/c1-10(2)8-16-12(14-9-15-16)7-11(17)13(3)5-4-6-18-13/h9-10H,4-8H2,1-3H3
InChIKeySYAIXRKZTKTCLD-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.33
Rot. Bonds5

About 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone

2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone (PubChem CID 105110562) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone
PubChem CID105110562
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone
SMILESCC(C)Cn1ncnc1CC(=O)C1(C)CCCS1
InChIInChI=1S/C13H21N3OS/c1-10(2)8-16-12(14-9-15-16)7-11(17)13(3)5-4-6-18-13/h9-10H,4-8H2,1-3H3
InChIKeySYAIXRKZTKTCLD-UHFFFAOYSA-N
XLogP2.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyclopentylsulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 65601849
1-Tert-butylsulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 65602036
1-(2-Methylpropylsulfanyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 65602037
1-Cyclopentylsulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 65603582
1-Cyclohexylsulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 65603583
1-Cyclohexylsulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 65603584
1-(2-Ethyl-1,2,4-triazol-3-yl)-3-methylpentan-2-one
CID 65603776
3-Methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 65603777
3-Methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-one
CID 65603778
1-Cyclohexylsulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 65603783
2-(2-Ethyl-1,2,4-triazol-3-yl)-1-(2-methylcyclopropyl)ethanone
CID 65603791
1-(2-Ethyl-1,2,4-triazol-3-yl)-4-methylpentan-2-one
CID 65603965

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone?
The IUPAC name of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone (CID 105110562) is 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone.
What is the SMILES notation for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone?
The canonical SMILES for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone is CC(C)Cn1ncnc1CC(=O)C1(C)CCCS1.
What is the InChIKey of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone?
The InChIKey is SYAIXRKZTKTCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10(2)8-16-12(14-9-15-16)7-11(17)13(3)5-4-6-18-13/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone?
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone has a molecular weight of 267.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone is sourced from PubChem (CID 105110562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).