1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

C12H14ClN3OS — CID 114981907

IUPAC1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3OS/c1-8(2)6-16-12(14-7-15-16)5-9(17)10-3-4-11(13)18-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyQRZTZQDGPNBJII-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.07
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 114981907) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID114981907
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3OS/c1-8(2)6-16-12(14-7-15-16)5-9(17)10-3-4-11(13)18-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyQRZTZQDGPNBJII-UHFFFAOYSA-N
XLogP3.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106691105
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981759
1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114982006
1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110566
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-propylthiadiazol-5-yl)ethanone
CID 105110575
1-(5-chlorothiophen-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784458
1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981946
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520
2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 106046503
1-(5-chlorothiophen-2-yl)-2-(1-propylimidazol-2-yl)ethanone
CID 115784791
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (CID 114981907) is 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is CC(C)Cn1ncnc1CC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is QRZTZQDGPNBJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-8(2)6-16-12(14-7-15-16)5-9(17)10-3-4-11(13)18-10/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone has a molecular weight of 283.78 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 114981907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).