potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide

C3H5BF3KN4S — CID 63704198

IUPACpotassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide
SMILESNc1nc(SC[B-](F)(F)F)n[nH]1.[K+]
InChIInChI=1S/C3H5BF3N4S.K/c5-4(6,7)1-12-3-9-2(8)10-11-3;/h1H2,(H3,8,9,10,11);/q-1;+1
InChIKeyGFKKDGRVSNHWOJ-UHFFFAOYSA-N
MW236.07 g/mol
LogP-2.13
Rot. Bonds3

About potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide

potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide (PubChem CID 63704198) has the molecular formula C3H5BF3KN4S and a molecular weight of 236.07 g/mol. Its IUPAC name is potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide
PubChem CID63704198
Molecular FormulaC3H5BF3KN4S
Molecular Weight236.07 g/mol
Exact Mass235.99
IUPAC Namepotassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide
SMILESNc1nc(SC[B-](F)(F)F)n[nH]1.[K+]
InChIInChI=1S/C3H5BF3N4S.K/c5-4(6,7)1-12-3-9-2(8)10-11-3;/h1H2,(H3,8,9,10,11);/q-1;+1
InChIKeyGFKKDGRVSNHWOJ-UHFFFAOYSA-N
XLogP-2.13
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide 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-[2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]ethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 6917260
3-(ethylsulfanylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 131219759
3-(1-amino-2-methylpropan-2-yl)sulfanyl-1H-1,2,4-triazol-5-amine
CID 82504387
3-(3-triethoxysilylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 132554513
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3303284
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698612
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027
3-(oxolan-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 4257341
3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 81094533
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43213295
3-[(5-methylfuran-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43251183
1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-2-ol
CID 62375341

Frequently Asked Questions

What is the IUPAC name of potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide?
The IUPAC name of potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide (CID 63704198) is potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide.
What is the SMILES notation for potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide?
The canonical SMILES for potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide is Nc1nc(SC[B-](F)(F)F)n[nH]1.[K+].
What is the InChIKey of potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide?
The InChIKey is GFKKDGRVSNHWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BF3N4S.K/c5-4(6,7)1-12-3-9-2(8)10-11-3;/h1H2,(H3,8,9,10,11);/q-1;+1.
What are the key properties of potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide?
potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide has a molecular weight of 236.07 g/mol, XLogP of -2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide is sourced from PubChem (CID 63704198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).