5-bromo-3-methyltriazole-4-carbothioamide

C4H5BrN4S — CID 130586367

IUPAC5-bromo-3-methyltriazole-4-carbothioamide
SMILESCn1nnc(Br)c1C(N)=S
InChIInChI=1S/C4H5BrN4S/c1-9-2(4(6)10)3(5)7-8-9/h1H3,(H2,6,10)
InChIKeyAITQGXFQWCVHOT-UHFFFAOYSA-N
MW221.08 g/mol
LogP0.21
Rot. Bonds1

About 5-bromo-3-methyltriazole-4-carbothioamide

5-bromo-3-methyltriazole-4-carbothioamide (PubChem CID 130586367) has the molecular formula C4H5BrN4S and a molecular weight of 221.08 g/mol. Its IUPAC name is 5-bromo-3-methyltriazole-4-carbothioamide.

Molecular Properties

Compound Name5-bromo-3-methyltriazole-4-carbothioamide
PubChem CID130586367
Molecular FormulaC4H5BrN4S
Molecular Weight221.08 g/mol
Exact Mass219.94
IUPAC Name5-bromo-3-methyltriazole-4-carbothioamide
SMILESCn1nnc(Br)c1C(N)=S
InChIInChI=1S/C4H5BrN4S/c1-9-2(4(6)10)3(5)7-8-9/h1H3,(H2,6,10)
InChIKeyAITQGXFQWCVHOT-UHFFFAOYSA-N
XLogP0.21
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-3-methyltriazole-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
4-(5-bromo-3-methyltriazol-4-yl)pent-3-en-1-amine
CID 106463869
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 106464340
(1-aminocyclopentyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464088
(3-aminoazetidin-1-yl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130597552
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552
5-bromo-N-cyano-3-methyltriazole-4-carboxamide
CID 130597545
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 106464369

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyltriazole-4-carbothioamide?
The IUPAC name of 5-bromo-3-methyltriazole-4-carbothioamide (CID 130586367) is 5-bromo-3-methyltriazole-4-carbothioamide.
What is the SMILES notation for 5-bromo-3-methyltriazole-4-carbothioamide?
The canonical SMILES for 5-bromo-3-methyltriazole-4-carbothioamide is Cn1nnc(Br)c1C(N)=S.
What is the InChIKey of 5-bromo-3-methyltriazole-4-carbothioamide?
The InChIKey is AITQGXFQWCVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN4S/c1-9-2(4(6)10)3(5)7-8-9/h1H3,(H2,6,10).
What are the key properties of 5-bromo-3-methyltriazole-4-carbothioamide?
5-bromo-3-methyltriazole-4-carbothioamide has a molecular weight of 221.08 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyltriazole-4-carbothioamide is sourced from PubChem (CID 130586367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).