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

C12H9F6N3O3S — CID 86711976

IUPAC[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F6N3O3S/c13-11(14,15)9-8(24-25(22,23)12(16,17)18)4-3-7-10(9)19-20-21(7)5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyVBWNUSMJHOGIDW-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.09
Rot. Bonds4

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

[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate (PubChem CID 86711976) has the molecular formula C12H9F6N3O3S and a molecular weight of 389.28 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate
PubChem CID86711976
Molecular FormulaC12H9F6N3O3S
Molecular Weight389.28 g/mol
Exact Mass389.03
IUPAC Name[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F6N3O3S/c13-11(14,15)9-8(24-25(22,23)12(16,17)18)4-3-7-10(9)19-20-21(7)5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyVBWNUSMJHOGIDW-UHFFFAOYSA-N
XLogP3.09
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.09
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 [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate (CID 86711976) is [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate?
The InChIKey is VBWNUSMJHOGIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3O3S/c13-11(14,15)9-8(24-25(22,23)12(16,17)18)4-3-7-10(9)19-20-21(7)5-6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate?
[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate has a molecular weight of 389.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86711976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).