[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone

C25H14F3N5O2S — CID 123426924

IUPAC[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILES[C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H14F3N5O2S/c1-29-19-8-4-2-6-16(19)14-36-24-30-22-21(31-32-24)18-7-3-5-9-20(18)33(22)23(34)15-10-12-17(13-11-15)35-25(26,27)28/h2-13H,14H2
InChIKeyRGQZSHXOGQMPLK-UHFFFAOYSA-N
MW505.48 g/mol
LogP6.41
Rot. Bonds5

About [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone

[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 123426924) has the molecular formula C25H14F3N5O2S and a molecular weight of 505.48 g/mol. Its IUPAC name is [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID123426924
Molecular FormulaC25H14F3N5O2S
Molecular Weight505.48 g/mol
Exact Mass505.08
IUPAC Name[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILES[C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H14F3N5O2S/c1-29-19-8-4-2-6-16(19)14-36-24-30-22-21(31-32-24)18-7-3-5-9-20(18)33(22)23(34)15-10-12-17(13-11-15)35-25(26,27)28/h2-13H,14H2
InChIKeyRGQZSHXOGQMPLK-UHFFFAOYSA-N
XLogP6.41
TPSA74.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 123426924) is [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone is [C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1.
What is the InChIKey of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is RGQZSHXOGQMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3N5O2S/c1-29-19-8-4-2-6-16(19)14-36-24-30-22-21(31-32-24)18-7-3-5-9-20(18)33(22)23(34)15-10-12-17(13-11-15)35-25(26,27)28/h2-13H,14H2.
What are the key properties of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 505.48 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 123426924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).