3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole

C28H30IN3 — CID 67570872

IUPAC3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole
SMILESCCC(CC)CC(I)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H30IN3/c1-3-22(4-2)20-26(29)27-30-21-32(31-27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26H,3-4,20H2,1-2H3
InChIKeyKPQYCIWJOPBSAE-UHFFFAOYSA-N
MW535.47 g/mol
LogP7.42
Rot. Bonds9

About 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole

3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole (PubChem CID 67570872) has the molecular formula C28H30IN3 and a molecular weight of 535.47 g/mol. Its IUPAC name is 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole
PubChem CID67570872
Molecular FormulaC28H30IN3
Molecular Weight535.47 g/mol
Exact Mass535.15
IUPAC Name3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole
SMILESCCC(CC)CC(I)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H30IN3/c1-3-22(4-2)20-26(29)27-30-21-32(31-27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26H,3-4,20H2,1-2H3
InChIKeyKPQYCIWJOPBSAE-UHFFFAOYSA-N
XLogP7.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole
CID 131718879
3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole
CID 131718915
dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole
CID 67571937
dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole
CID 158975130
dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole
CID 67571019
dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate
CID 131718869
dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
CID 67873025
4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid
CID 175563898
[3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate
CID 57128207
1-trityl-1,2,4-triazole-3-carboxamide
CID 141176875
3-nitro-1-trityl-1,2,4-triazole
CID 66769241
3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole
CID 131718905

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole?
The IUPAC name of 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole (CID 67570872) is 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole.
What is the SMILES notation for 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole?
The canonical SMILES for 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole is CCC(CC)CC(I)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole?
The InChIKey is KPQYCIWJOPBSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30IN3/c1-3-22(4-2)20-26(29)27-30-21-32(31-27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26H,3-4,20H2,1-2H3.
What are the key properties of 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole?
3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole has a molecular weight of 535.47 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole is sourced from PubChem (CID 67570872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).