7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

C16H9F3N6 — CID 140866015

IUPAC7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILES[C-]#[N+]c1ccn2nc(C(F)(F)F)nc2c1-c1cc(C)c2[nH]ncc2c1
InChIInChI=1S/C16H9F3N6/c1-8-5-9(6-10-7-21-23-13(8)10)12-11(20-2)3-4-25-14(12)22-15(24-25)16(17,18)19/h3-7H,1H3,(H,21,23)
InChIKeyPFDCZMWSBJXQIQ-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.15
Rot. Bonds1

About 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 140866015) has the molecular formula C16H9F3N6 and a molecular weight of 342.28 g/mol. Its IUPAC name is 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID140866015
Molecular FormulaC16H9F3N6
Molecular Weight342.28 g/mol
Exact Mass342.08
IUPAC Name7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILES[C-]#[N+]c1ccn2nc(C(F)(F)F)nc2c1-c1cc(C)c2[nH]ncc2c1
InChIInChI=1S/C16H9F3N6/c1-8-5-9(6-10-7-21-23-13(8)10)12-11(20-2)3-4-25-14(12)22-15(24-25)16(17,18)19/h3-7H,1H3,(H,21,23)
InChIKeyPFDCZMWSBJXQIQ-UHFFFAOYSA-N
XLogP4.15
TPSA63.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (CID 140866015) is 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is [C-]#[N+]c1ccn2nc(C(F)(F)F)nc2c1-c1cc(C)c2[nH]ncc2c1.
What is the InChIKey of 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is PFDCZMWSBJXQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N6/c1-8-5-9(6-10-7-21-23-13(8)10)12-11(20-2)3-4-25-14(12)22-15(24-25)16(17,18)19/h3-7H,1H3,(H,21,23).
What are the key properties of 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 342.28 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-8-(7-methyl-1H-indazol-5-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 140866015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).