3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C18H12F3N5O2 — CID 70974631

IUPAC3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1ncc[nH]1
InChIInChI=1S/C18H12F3N5O2/c19-18(20,21)28-13-4-1-11(2-5-13)12-3-6-15-14(9-12)17(27)26(25-24-15)10-16-22-7-8-23-16/h1-9H,10H2,(H,22,23)
InChIKeyFHIHZRIKQINGFW-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.13
Rot. Bonds4

About 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974631) has the molecular formula C18H12F3N5O2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID70974631
Molecular FormulaC18H12F3N5O2
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1ncc[nH]1
InChIInChI=1S/C18H12F3N5O2/c19-18(20,21)28-13-4-1-11(2-5-13)12-3-6-15-14(9-12)17(27)26(25-24-15)10-16-22-7-8-23-16/h1-9H,10H2,(H,22,23)
InChIKeyFHIHZRIKQINGFW-UHFFFAOYSA-N
XLogP3.13
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70974631) is 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is FHIHZRIKQINGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2/c19-18(20,21)28-13-4-1-11(2-5-13)12-3-6-15-14(9-12)17(27)26(25-24-15)10-16-22-7-8-23-16/h1-9H,10H2,(H,22,23).
What are the key properties of 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 387.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).