1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone

C8H12BrN3OS — CID 106461572

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H12BrN3OS/c1-5(2)14-4-6(13)7-8(9)10-11-12(7)3/h5H,4H2,1-3H3
InChIKeyDDOSTKUOMGCTEM-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.90
Rot. Bonds4

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

1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone (PubChem CID 106461572) has the molecular formula C8H12BrN3OS and a molecular weight of 278.18 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
PubChem CID106461572
Molecular FormulaC8H12BrN3OS
Molecular Weight278.18 g/mol
Exact Mass276.99
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H12BrN3OS/c1-5(2)14-4-6(13)7-8(9)10-11-12(7)3/h5H,4H2,1-3H3
InChIKeyDDOSTKUOMGCTEM-UHFFFAOYSA-N
XLogP1.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
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-ethoxy-3-methylbutan-1-one
CID 106461716
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
2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone
CID 65134851
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone
CID 106461519
1-(5-bromo-3-methyltriazol-4-yl)-2-(1-methoxycyclobutyl)ethanone
CID 106464364
(5-bromo-3-methyltriazol-4-yl)-pyridin-4-ylmethanone
CID 106461467

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone (CID 106461572) is 1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone is CC(C)SCC(=O)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone?
The InChIKey is DDOSTKUOMGCTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS/c1-5(2)14-4-6(13)7-8(9)10-11-12(7)3/h5H,4H2,1-3H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone?
1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone has a molecular weight of 278.18 g/mol, XLogP of 1.90, 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-propan-2-ylsulfanylethanone is sourced from PubChem (CID 106461572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).