1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone

C7H10BrN3OS — CID 106461570

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H10BrN3OS/c1-3-13-4-5(12)6-7(8)9-10-11(6)2/h3-4H2,1-2H3
InChIKeyUQOAKFSCTAPVEH-UHFFFAOYSA-N
MW264.15 g/mol
LogP1.51
Rot. Bonds4

About 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone

1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone (PubChem CID 106461570) has the molecular formula C7H10BrN3OS and a molecular weight of 264.15 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
PubChem CID106461570
Molecular FormulaC7H10BrN3OS
Molecular Weight264.15 g/mol
Exact Mass262.97
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H10BrN3OS/c1-3-13-4-5(12)6-7(8)9-10-11(6)2/h3-4H2,1-2H3
InChIKeyUQOAKFSCTAPVEH-UHFFFAOYSA-N
XLogP1.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
CID 106461572
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
(5-bromo-3-methyltriazol-4-yl)-pyridin-4-ylmethanone
CID 106461467
2-anilino-1-(5-bromo-3-methyltriazol-4-yl)ethanone
CID 106464076
1-(5-bromo-3-methyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 106464093
1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one
CID 106464337
1-(5-bromo-3-methyltriazol-4-yl)-2-(1-methoxycyclobutyl)ethanone
CID 106464364
[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464156
1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone
CID 106461519
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one
CID 106461716

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone (CID 106461570) is 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone is CCSCC(=O)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone?
The InChIKey is UQOAKFSCTAPVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3OS/c1-3-13-4-5(12)6-7(8)9-10-11(6)2/h3-4H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone?
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone has a molecular weight of 264.15 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone is sourced from PubChem (CID 106461570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).