3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium

C15H17F3IrN3- — CID 135979165

IUPAC3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium
SMILESCC(c1nnc(-c2[c-]cc(C(F)(F)F)cc2)[nH]1)C(C)(C)C.[Ir]
InChIInChI=1S/C15H17F3N3.Ir/c1-9(14(2,3)4)12-19-13(21-20-12)10-5-7-11(8-6-10)15(16,17)18;/h5,7-9H,1-4H3,(H,19,20,21);/q-1;
InChIKeySPYYHONGIPACOU-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.44
Rot. Bonds2

About 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium

3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium (PubChem CID 135979165) has the molecular formula C15H17F3IrN3- and a molecular weight of 488.53 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium
PubChem CID135979165
Molecular FormulaC15H17F3IrN3-
Molecular Weight488.53 g/mol
Exact Mass489.10
IUPAC Name3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium
SMILESCC(c1nnc(-c2[c-]cc(C(F)(F)F)cc2)[nH]1)C(C)(C)C.[Ir]
InChIInChI=1S/C15H17F3N3.Ir/c1-9(14(2,3)4)12-19-13(21-20-12)10-5-7-11(8-6-10)15(16,17)18;/h5,7-9H,1-4H3,(H,19,20,21);/q-1;
InChIKeySPYYHONGIPACOU-UHFFFAOYSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole
CID 135979197

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium (CID 135979165) is 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium is CC(c1nnc(-c2[c-]cc(C(F)(F)F)cc2)[nH]1)C(C)(C)C.[Ir].
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium?
The InChIKey is SPYYHONGIPACOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N3.Ir/c1-9(14(2,3)4)12-19-13(21-20-12)10-5-7-11(8-6-10)15(16,17)18;/h5,7-9H,1-4H3,(H,19,20,21);/q-1;.
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium?
3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium has a molecular weight of 488.53 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium is sourced from PubChem (CID 135979165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).