1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium

C15H18IrN3- — CID 140777405

IUPAC1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium
SMILES[2H]c1[c-]c(-c2nc(C)nn2C2CCCCC2)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C15H18N3.Ir/c1-12-16-15(13-8-4-2-5-9-13)18(17-12)14-10-6-3-7-11-14;/h2,4-5,8,14H,3,6-7,10-11H2,1H3;/q-1;/i2D,4D,5D,8D;
InChIKeyKDFZRTXKTBQXCF-GFSAPRAJSA-N
MW436.57 g/mol
LogP3.56
Rot. Bonds2

About 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium

1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium (PubChem CID 140777405) has the molecular formula C15H18IrN3- and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium.

Molecular Properties

Compound Name1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium
PubChem CID140777405
Molecular FormulaC15H18IrN3-
Molecular Weight436.57 g/mol
Exact Mass437.14
IUPAC Name1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium
SMILES[2H]c1[c-]c(-c2nc(C)nn2C2CCCCC2)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C15H18N3.Ir/c1-12-16-15(13-8-4-2-5-9-13)18(17-12)14-10-6-3-7-11-14;/h2,4-5,8,14H,3,6-7,10-11H2,1H3;/q-1;/i2D,4D,5D,8D;
InChIKeyKDFZRTXKTBQXCF-GFSAPRAJSA-N
XLogP3.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.56
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

4-Cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium
CID 58426439
2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138515736
(5S)-5-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(E)-prop-1-enyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553481
7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605436
(5S,7S)-2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605515
2-tert-butyl-6-fluoro-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 156359237
(5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297148
7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
CID 167297193
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
5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175613534
2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142515029
3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
CID 58068058

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium?
The IUPAC name of 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium (CID 140777405) is 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium.
What is the SMILES notation for 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium?
The canonical SMILES for 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium is [2H]c1[c-]c(-c2nc(C)nn2C2CCCCC2)c([2H])c([2H])c1[2H].[Ir].
What is the InChIKey of 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium?
The InChIKey is KDFZRTXKTBQXCF-GFSAPRAJSA-N. The full InChI is InChI=1S/C15H18N3.Ir/c1-12-16-15(13-8-4-2-5-9-13)18(17-12)14-10-6-3-7-11-14;/h2,4-5,8,14H,3,6-7,10-11H2,1H3;/q-1;/i2D,4D,5D,8D;.
What are the key properties of 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium?
1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium has a molecular weight of 436.57 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium is sourced from PubChem (CID 140777405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).