1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone

C9H9N3OS — CID 43798117

IUPAC1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(C(=O)Cn2cncn2)s1
InChIInChI=1S/C9H9N3OS/c1-7-2-3-9(14-7)8(13)4-12-6-10-5-11-12/h2-3,5-6H,4H2,1H3
InChIKeyDLPUGFMRRLAILH-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.53
Rot. Bonds3

About 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 43798117) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID43798117
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(C(=O)Cn2cncn2)s1
InChIInChI=1S/C9H9N3OS/c1-7-2-3-9(14-7)8(13)4-12-6-10-5-11-12/h2-3,5-6H,4H2,1H3
InChIKeyDLPUGFMRRLAILH-UHFFFAOYSA-N
XLogP1.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 43798117) is 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone is Cc1ccc(C(=O)Cn2cncn2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is DLPUGFMRRLAILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-7-2-3-9(14-7)8(13)4-12-6-10-5-11-12/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 207.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 43798117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).