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

C13H17N3O2S — CID 114982006

IUPAC1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCOc1csc(C(=O)Cc2ncnn2CC(C)C)c1
InChIInChI=1S/C13H17N3O2S/c1-9(2)6-16-13(14-8-15-16)5-11(17)12-4-10(18-3)7-19-12/h4,7-9H,5-6H2,1-3H3
InChIKeyPQVGQRUAJINNJP-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.43
Rot. Bonds6

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

1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 114982006) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID114982006
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCOc1csc(C(=O)Cc2ncnn2CC(C)C)c1
InChIInChI=1S/C13H17N3O2S/c1-9(2)6-16-13(14-8-15-16)5-11(17)12-4-10(18-3)7-19-12/h4,7-9H,5-6H2,1-3H3
InChIKeyPQVGQRUAJINNJP-UHFFFAOYSA-N
XLogP2.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid
CID 66438006
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114981752
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981907
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105110681
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981759
1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981977
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981946
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-propylthiadiazol-5-yl)ethanone
CID 105110575
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106856692
1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110566
1-(3-amino-5-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116597516

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (CID 114982006) is 1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is COc1csc(C(=O)Cc2ncnn2CC(C)C)c1.
What is the InChIKey of 1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is PQVGQRUAJINNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9(2)6-16-13(14-8-15-16)5-11(17)12-4-10(18-3)7-19-12/h4,7-9H,5-6H2,1-3H3.
What are the key properties of 1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone has a molecular weight of 279.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 114982006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).