2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone

C18H16BrN3OS2 — CID 4790248

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(Br)s1
InChIInChI=1S/C18H16BrN3OS2/c19-16-9-8-15(25-16)14(23)11-24-18-21-20-17(13-6-7-13)22(18)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2
InChIKeyVDLYOFIPAUSKEM-UHFFFAOYSA-N
MW434.38 g/mol
LogP5.00
Rot. Bonds7

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone (PubChem CID 4790248) has the molecular formula C18H16BrN3OS2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
PubChem CID4790248
Molecular FormulaC18H16BrN3OS2
Molecular Weight434.38 g/mol
Exact Mass432.99
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(Br)s1
InChIInChI=1S/C18H16BrN3OS2/c19-16-9-8-15(25-16)14(23)11-24-18-21-20-17(13-6-7-13)22(18)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2
InChIKeyVDLYOFIPAUSKEM-UHFFFAOYSA-N
XLogP5.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone (CID 4790248) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone is O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(Br)s1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone?
The InChIKey is VDLYOFIPAUSKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS2/c19-16-9-8-15(25-16)14(23)11-24-18-21-20-17(13-6-7-13)22(18)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2.
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone has a molecular weight of 434.38 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 4790248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).