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

C10H7F3IrN3- — CID 135979197

IUPACiridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole
SMILESCc1nnc(-c2[c-]cc(C(F)(F)F)cc2)[nH]1.[Ir]
InChIInChI=1S/C10H7F3N3.Ir/c1-6-14-9(16-15-6)7-2-4-8(5-3-7)10(11,12)13;/h2,4-5H,1H3,(H,14,15,16);/q-1;
InChIKeyLREJLIGAFCNNRA-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.60
Rot. Bonds1

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

iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole (PubChem CID 135979197) has the molecular formula C10H7F3IrN3- and a molecular weight of 418.40 g/mol. Its IUPAC name is iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole.

Molecular Properties

Compound Nameiridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole
PubChem CID135979197
Molecular FormulaC10H7F3IrN3-
Molecular Weight418.40 g/mol
Exact Mass419.02
IUPAC Nameiridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole
SMILESCc1nnc(-c2[c-]cc(C(F)(F)F)cc2)[nH]1.[Ir]
InChIInChI=1S/C10H7F3N3.Ir/c1-6-14-9(16-15-6)7-2-4-8(5-3-7)10(11,12)13;/h2,4-5H,1H3,(H,14,15,16);/q-1;
InChIKeyLREJLIGAFCNNRA-UHFFFAOYSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.60
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

potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole
CID 58163045
3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;iridium
CID 135979165

Frequently Asked Questions

What is the IUPAC name of iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole?
The IUPAC name of iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole (CID 135979197) is iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole.
What is the SMILES notation for iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole?
The canonical SMILES for iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole is Cc1nnc(-c2[c-]cc(C(F)(F)F)cc2)[nH]1.[Ir].
What is the InChIKey of iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole?
The InChIKey is LREJLIGAFCNNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N3.Ir/c1-6-14-9(16-15-6)7-2-4-8(5-3-7)10(11,12)13;/h2,4-5H,1H3,(H,14,15,16);/q-1;.
What are the key properties of iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole?
iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole has a molecular weight of 418.40 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole is sourced from PubChem (CID 135979197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).