1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone

C9H8ClN3OS — CID 130877799

IUPAC1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(Cc2csc(Cl)c2)nn1
InChIInChI=1S/C9H8ClN3OS/c1-6(14)8-4-13(12-11-8)3-7-2-9(10)15-5-7/h2,4-5H,3H2,1H3
InChIKeyHRWLZTWRMGNZMS-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.24
Rot. Bonds3

About 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone

1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone (PubChem CID 130877799) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone
PubChem CID130877799
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(Cc2csc(Cl)c2)nn1
InChIInChI=1S/C9H8ClN3OS/c1-6(14)8-4-13(12-11-8)3-7-2-9(10)15-5-7/h2,4-5H,3H2,1H3
InChIKeyHRWLZTWRMGNZMS-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanone
CID 130566972
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566930
1-[1-[(5-methoxy-3-pyridinyl)methyl]triazol-4-yl]ethanone
CID 167791255
1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone
CID 130566954
1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 126982419
1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]ethanone
CID 130566968
1-[(5-acetylthiophen-3-yl)methyl]pyrazole-3-carboxamide
CID 70864567
1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone
CID 130604279
1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 83662613
2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461850

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone (CID 130877799) is 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone is CC(=O)c1cn(Cc2csc(Cl)c2)nn1.
What is the InChIKey of 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is HRWLZTWRMGNZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c1-6(14)8-4-13(12-11-8)3-7-2-9(10)15-5-7/h2,4-5H,3H2,1H3.
What are the key properties of 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone?
1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 241.70 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 130877799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).