[1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate

C14H16F3N3O3S — CID 3732726

IUPAC[1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)CC(=Cn1nnc2ccccc21)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c1-13(2,3)8-10(23-24(21,22)14(15,16)17)9-20-12-7-5-4-6-11(12)18-19-20/h4-7,9H,8H2,1-3H3
InChIKeyFNAUTHVZGWDKGH-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.53
Rot. Bonds4

About [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate

[1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 3732726) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate
PubChem CID3732726
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name[1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)CC(=Cn1nnc2ccccc21)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c1-13(2,3)8-10(23-24(21,22)14(15,16)17)9-20-12-7-5-4-6-11(12)18-19-20/h4-7,9H,8H2,1-3H3
InChIKeyFNAUTHVZGWDKGH-UHFFFAOYSA-N
XLogP3.53
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(1H-1,2,3-benzotriazol-1-yl)ethane-1-sulfonyl fluoride
CID 5200975
[(E)-1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
CID 5898156
(1E)-1-(1H-1,2,3-Benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl trifluoromethanesulfonate
CID 5907526
[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate
CID 6105556
[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate
CID 134870924
3-Methyl-2,1,3-benzothiadiazol-3-ium;trifluoromethanesulfonate
CID 168334008
1-(5,5-Difluorohexyl)benzotriazole
CID 177850237
Gold;1-methylbenzotriazole;trifluoromethanesulfonate;triphenylphosphane
CID 177856140
1-[1-(1,1-Difluorobutoxy)-2,2,2-trifluoroethyl]benzotriazole
CID 57667516
1-(2,2-Difluoro-1-methoxyethyl)benzotriazole
CID 66810087
1-(1,1,1-Trifluoropentan-2-yl)benzotriazole
CID 70935119
1,2-Dimethylbenzotriazol-1-ium;methane;trifluoromethanesulfonate
CID 157970119

Frequently Asked Questions

What is the IUPAC name of [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate (CID 3732726) is [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate is CC(C)(C)CC(=Cn1nnc2ccccc21)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is FNAUTHVZGWDKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-13(2,3)8-10(23-24(21,22)14(15,16)17)9-20-12-7-5-4-6-11(12)18-19-20/h4-7,9H,8H2,1-3H3.
What are the key properties of [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate?
[1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 363.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 3732726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).