1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone

C9H8ClN3OS — CID 107063130

IUPAC1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C9H8ClN3OS/c1-13-5-6(11-12-13)4-7(14)8-2-3-9(10)15-8/h2-3,5H,4H2,1H3
InChIKeyKRRJZOIKWZUWAN-UHFFFAOYSA-N
MW241.70 g/mol
LogP1.96
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone

1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107063130) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107063130
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C9H8ClN3OS/c1-13-5-6(11-12-13)4-7(14)8-2-3-9(10)15-8/h2-3,5H,4H2,1H3
InChIKeyKRRJZOIKWZUWAN-UHFFFAOYSA-N
XLogP1.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063611
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107101924
1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062652
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
1-(5-chlorothiophen-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784458
1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801743
1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045954
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047091
2-(1-methyltriazol-4-yl)-1-(thiadiazol-4-yl)ethanone
CID 107062878
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114979264

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone (CID 107063130) is 1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)c2ccc(Cl)s2)nn1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is KRRJZOIKWZUWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c1-13-5-6(11-12-13)4-7(14)8-2-3-9(10)15-8/h2-3,5H,4H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 241.70 g/mol, XLogP of 1.96, 3 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-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107063130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).