2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole

C16H14N4OS2 — CID 17413663

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCCn1c(SCc2nc3ccccc3o2)nnc1-c1cccs1
InChIInChI=1S/C16H14N4OS2/c1-2-20-15(13-8-5-9-22-13)18-19-16(20)23-10-14-17-11-6-3-4-7-12(11)21-14/h3-9H,2,10H2,1H3
InChIKeyFJFOFYDVJXWQDG-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.46
Rot. Bonds5

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 17413663) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID17413663
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCCn1c(SCc2nc3ccccc3o2)nnc1-c1cccs1
InChIInChI=1S/C16H14N4OS2/c1-2-20-15(13-8-5-9-22-13)18-19-16(20)23-10-14-17-11-6-3-4-7-12(11)21-14/h3-9H,2,10H2,1H3
InChIKeyFJFOFYDVJXWQDG-UHFFFAOYSA-N
XLogP4.46
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole (CID 17413663) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole is CCn1c(SCc2nc3ccccc3o2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is FJFOFYDVJXWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS2/c1-2-20-15(13-8-5-9-22-13)18-19-16(20)23-10-14-17-11-6-3-4-7-12(11)21-14/h3-9H,2,10H2,1H3.
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 342.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 17413663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).