1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole

C18H17F3N2S — CID 118040938

IUPAC1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole
SMILESCN1SN(CC2CC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H17F3N2S/c1-22-17-10-14(13-3-2-4-15(9-13)18(19,20)21)7-8-16(17)23(24-22)11-12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3
InChIKeyHEHLHAWKVLMLBP-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.60
Rot. Bonds3

About 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole

1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole (PubChem CID 118040938) has the molecular formula C18H17F3N2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole
PubChem CID118040938
Molecular FormulaC18H17F3N2S
Molecular Weight350.41 g/mol
Exact Mass350.11
IUPAC Name1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole
SMILESCN1SN(CC2CC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H17F3N2S/c1-22-17-10-14(13-3-2-4-15(9-13)18(19,20)21)7-8-16(17)23(24-22)11-12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3
InChIKeyHEHLHAWKVLMLBP-UHFFFAOYSA-N
XLogP5.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole (CID 118040938) is 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole is CN1SN(CC2CC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole?
The InChIKey is HEHLHAWKVLMLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2S/c1-22-17-10-14(13-3-2-4-15(9-13)18(19,20)21)7-8-16(17)23(24-22)11-12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole?
1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole has a molecular weight of 350.41 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 118040938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).