5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole

C17H12F4IN3O2 — CID 139192978

IUPAC5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole
SMILESCOc1ccc(OC(F)(F)C(F)(F)n2nnc(-c3ccccc3)c2I)cc1
InChIInChI=1S/C17H12F4IN3O2/c1-26-12-7-9-13(10-8-12)27-17(20,21)16(18,19)25-15(22)14(23-24-25)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyYHHUDOMALFYNAS-UHFFFAOYSA-N
MW493.20 g/mol
LogP4.78
Rot. Bonds6

About 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole

5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole (PubChem CID 139192978) has the molecular formula C17H12F4IN3O2 and a molecular weight of 493.20 g/mol. Its IUPAC name is 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole.

Molecular Properties

Compound Name5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole
PubChem CID139192978
Molecular FormulaC17H12F4IN3O2
Molecular Weight493.20 g/mol
Exact Mass492.99
IUPAC Name5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole
SMILESCOc1ccc(OC(F)(F)C(F)(F)n2nnc(-c3ccccc3)c2I)cc1
InChIInChI=1S/C17H12F4IN3O2/c1-26-12-7-9-13(10-8-12)27-17(20,21)16(18,19)25-15(22)14(23-24-25)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyYHHUDOMALFYNAS-UHFFFAOYSA-N
XLogP4.78
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.20
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
4-(4-methylphenyl)-2-phenyl-1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)imidazole
CID 171363029
5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)-1H-pyrazole
CID 132505617
3,6-bis(4-methoxyphenyl)-4,5-bis(trifluoromethyl)pyridazine
CID 15369983
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
3-(4-methoxyphenyl)triazolo[1,5-a]pyridine
CID 12752363
1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
5-azido-1-(4-methoxyphenyl)-4-phenyltriazole
CID 14612175
3-(4-methoxyphenyl)-1-methyl-5-phenyl-4-[4-(trifluoromethyl)phenyl]pyrazole
CID 132940971
3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine
CID 25154238
4-(4-methoxyphenyl)-2-[4-[4-(4-methoxyphenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 136591177

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole?
The IUPAC name of 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole (CID 139192978) is 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole.
What is the SMILES notation for 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole?
The canonical SMILES for 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole is COc1ccc(OC(F)(F)C(F)(F)n2nnc(-c3ccccc3)c2I)cc1.
What is the InChIKey of 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole?
The InChIKey is YHHUDOMALFYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4IN3O2/c1-26-12-7-9-13(10-8-12)27-17(20,21)16(18,19)25-15(22)14(23-24-25)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole?
5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole has a molecular weight of 493.20 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole is sourced from PubChem (CID 139192978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).