iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole

C12H14IrN3- — CID 58162909

IUPACiridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2[c-]cccc2)n(C)n1.[Ir]
InChIInChI=1S/C12H14N3.Ir/c1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;/h4-6,8H,3,7H2,1-2H3;/q-1;
InChIKeyQISSBMMJFZMSDC-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.23
Rot. Bonds3

About iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole

iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole (PubChem CID 58162909) has the molecular formula C12H14IrN3- and a molecular weight of 392.48 g/mol. Its IUPAC name is iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole.

Molecular Properties

Compound Nameiridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
PubChem CID58162909
Molecular FormulaC12H14IrN3-
Molecular Weight392.48 g/mol
Exact Mass393.08
IUPAC Nameiridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2[c-]cccc2)n(C)n1.[Ir]
InChIInChI=1S/C12H14N3.Ir/c1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;/h4-6,8H,3,7H2,1-2H3;/q-1;
InChIKeyQISSBMMJFZMSDC-UHFFFAOYSA-N
XLogP2.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium
CID 58426455
(7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 143770195
7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297364
4-Methyl-3-phenyl-1,2,4-triazole;platinum
CID 57648505
Iridium;1-methyl-3-phenyl-1,2,4-triazole
CID 57703189
5-(2,2-Dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
CID 58162148
3-(2,4-Difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium
CID 58162213
Chlorozinc(1+);1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162866
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
Iridium;3-phenyl-4,5-dipropyl-1,2,4-triazole
CID 58240206
4-Cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium
CID 58240251
Iridium;4-(2-methylpropyl)-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 58240257

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole?
The IUPAC name of iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole (CID 58162909) is iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole.
What is the SMILES notation for iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole?
The canonical SMILES for iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole is CCCc1nc(-c2[c-]cccc2)n(C)n1.[Ir].
What is the InChIKey of iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole?
The InChIKey is QISSBMMJFZMSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3.Ir/c1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;/h4-6,8H,3,7H2,1-2H3;/q-1;.
What are the key properties of iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole?
iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole has a molecular weight of 392.48 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole is sourced from PubChem (CID 58162909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).