1-(propan-2-ylsulfonylmethyl)benzotriazole

C10H13N3O2S — CID 5096339

IUPAC1-(propan-2-ylsulfonylmethyl)benzotriazole
SMILESCC(C)S(=O)(=O)Cn1nnc2ccccc21
InChIInChI=1S/C10H13N3O2S/c1-8(2)16(14,15)7-13-10-6-4-3-5-9(10)11-12-13/h3-6,8H,7H2,1-2H3
InChIKeyMTLOORWMHAHEIQ-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.21
Rot. Bonds3

About 1-(propan-2-ylsulfonylmethyl)benzotriazole

1-(propan-2-ylsulfonylmethyl)benzotriazole (PubChem CID 5096339) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(propan-2-ylsulfonylmethyl)benzotriazole.

Molecular Properties

Compound Name1-(propan-2-ylsulfonylmethyl)benzotriazole
PubChem CID5096339
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-(propan-2-ylsulfonylmethyl)benzotriazole
SMILESCC(C)S(=O)(=O)Cn1nnc2ccccc21
InChIInChI=1S/C10H13N3O2S/c1-8(2)16(14,15)7-13-10-6-4-3-5-9(10)11-12-13/h3-6,8H,7H2,1-2H3
InChIKeyMTLOORWMHAHEIQ-UHFFFAOYSA-N
XLogP1.21
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(propan-2-ylsulfonylmethyl)benzotriazole 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

(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
3-(benzotriazol-1-yl)-2-methylpropan-1-amine
CID 62448363
benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium
CID 135373003
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
silver 1-octylbenzotriazole
CID 19818350
1-methylsulfonylbenzotriazole
CID 792044
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
N-[(2S)-1-(benzotriazol-1-yl)propan-2-yl]cyclopropanecarboxamide
CID 16671536
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylsulfonylmethyl)benzotriazole?
The IUPAC name of 1-(propan-2-ylsulfonylmethyl)benzotriazole (CID 5096339) is 1-(propan-2-ylsulfonylmethyl)benzotriazole.
What is the SMILES notation for 1-(propan-2-ylsulfonylmethyl)benzotriazole?
The canonical SMILES for 1-(propan-2-ylsulfonylmethyl)benzotriazole is CC(C)S(=O)(=O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(propan-2-ylsulfonylmethyl)benzotriazole?
The InChIKey is MTLOORWMHAHEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-8(2)16(14,15)7-13-10-6-4-3-5-9(10)11-12-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(propan-2-ylsulfonylmethyl)benzotriazole?
1-(propan-2-ylsulfonylmethyl)benzotriazole has a molecular weight of 239.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylsulfonylmethyl)benzotriazole is sourced from PubChem (CID 5096339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).