[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate

C11H9ClF3N3O3S — CID 86711985

IUPAC[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(nnn2CC2CC2)c1Cl)C(F)(F)F
InChIInChI=1S/C11H9ClF3N3O3S/c12-9-8(21-22(19,20)11(13,14)15)4-3-7-10(9)16-17-18(7)5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyFZBVIYHVIVONEM-UHFFFAOYSA-N
MW355.73 g/mol
LogP2.72
Rot. Bonds4

About [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate

[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate (PubChem CID 86711985) has the molecular formula C11H9ClF3N3O3S and a molecular weight of 355.73 g/mol. Its IUPAC name is [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate
PubChem CID86711985
Molecular FormulaC11H9ClF3N3O3S
Molecular Weight355.73 g/mol
Exact Mass355.00
IUPAC Name[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(nnn2CC2CC2)c1Cl)C(F)(F)F
InChIInChI=1S/C11H9ClF3N3O3S/c12-9-8(21-22(19,20)11(13,14)15)4-3-7-10(9)16-17-18(7)5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyFZBVIYHVIVONEM-UHFFFAOYSA-N
XLogP2.72
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.73
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate (CID 86711985) is [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(nnn2CC2CC2)c1Cl)C(F)(F)F.
What is the InChIKey of [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate?
The InChIKey is FZBVIYHVIVONEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O3S/c12-9-8(21-22(19,20)11(13,14)15)4-3-7-10(9)16-17-18(7)5-6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate?
[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate has a molecular weight of 355.73 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86711985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).