[1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone

C11H12N4OS — CID 116590601

IUPAC[1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)c2cn(C3CNC3)nn2)s1
InChIInChI=1S/C11H12N4OS/c1-7-2-3-10(17-7)11(16)9-6-15(14-13-9)8-4-12-5-8/h2-3,6,8,12H,4-5H2,1H3
InChIKeyADMHBEXRDCPFAV-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.02
Rot. Bonds3

About [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone

[1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 116590601) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID116590601
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name[1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)c2cn(C3CNC3)nn2)s1
InChIInChI=1S/C11H12N4OS/c1-7-2-3-10(17-7)11(16)9-6-15(14-13-9)8-4-12-5-8/h2-3,6,8,12H,4-5H2,1H3
InChIKeyADMHBEXRDCPFAV-UHFFFAOYSA-N
XLogP1.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone (CID 116590601) is [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)c2cn(C3CNC3)nn2)s1.
What is the InChIKey of [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is ADMHBEXRDCPFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-7-2-3-10(17-7)11(16)9-6-15(14-13-9)8-4-12-5-8/h2-3,6,8,12H,4-5H2,1H3.
What are the key properties of [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone?
[1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 248.31 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 116590601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).