5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole

C11H13N3OS — CID 62906912

IUPAC5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESc1csc(-c2n[nH]c(C3CCOCC3)n2)c1
InChIInChI=1S/C11H13N3OS/c1-2-9(16-7-1)11-12-10(13-14-11)8-3-5-15-6-4-8/h1-2,7-8H,3-6H2,(H,12,13,14)
InChIKeyUGOUQOVBVLFLSQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.43
Rot. Bonds2

About 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole

5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 62906912) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID62906912
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESc1csc(-c2n[nH]c(C3CCOCC3)n2)c1
InChIInChI=1S/C11H13N3OS/c1-2-9(16-7-1)11-12-10(13-14-11)8-3-5-15-6-4-8/h1-2,7-8H,3-6H2,(H,12,13,14)
InChIKeyUGOUQOVBVLFLSQ-UHFFFAOYSA-N
XLogP2.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole (CID 62906912) is 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole is c1csc(-c2n[nH]c(C3CCOCC3)n2)c1.
What is the InChIKey of 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is UGOUQOVBVLFLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-9(16-7-1)11-12-10(13-14-11)8-3-5-15-6-4-8/h1-2,7-8H,3-6H2,(H,12,13,14).
What are the key properties of 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole?
5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 235.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 62906912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).