1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol

C14H17ClIN3O — CID 103216914

IUPAC1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
SMILESCC(C)Cn1ncnc1CC(O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H17ClIN3O/c1-9(2)7-19-14(17-8-18-19)6-13(20)10-3-4-12(16)11(15)5-10/h3-5,8-9,13,20H,6-7H2,1-2H3
InChIKeyIRVZFPJGYFQWBU-UHFFFAOYSA-N
MW405.67 g/mol
LogP3.47
Rot. Bonds5

About 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol

1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol (PubChem CID 103216914) has the molecular formula C14H17ClIN3O and a molecular weight of 405.67 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
PubChem CID103216914
Molecular FormulaC14H17ClIN3O
Molecular Weight405.67 g/mol
Exact Mass405.01
IUPAC Name1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
SMILESCC(C)Cn1ncnc1CC(O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H17ClIN3O/c1-9(2)7-19-14(17-8-18-19)6-13(20)10-3-4-12(16)11(15)5-10/h3-5,8-9,13,20H,6-7H2,1-2H3
InChIKeyIRVZFPJGYFQWBU-UHFFFAOYSA-N
XLogP3.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.67
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115566519
1-(3-aminophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 106695869
1-(3,5-dichloro-2-pyridinyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 79780044
1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999957
1-(3-chloro-2-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 107103397
1-(5-iodo-1,3-thiazol-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 112755592
1-(3-chloro-4-iodophenyl)-2-(1-propylimidazol-2-yl)ethanol
CID 103216978
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79441588
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79430522
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol
CID 115814294
1-(6-methoxypyrimidin-4-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 102950360
(3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol
CID 112744845

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol (CID 103216914) is 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol is CC(C)Cn1ncnc1CC(O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The InChIKey is IRVZFPJGYFQWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3O/c1-9(2)7-19-14(17-8-18-19)6-13(20)10-3-4-12(16)11(15)5-10/h3-5,8-9,13,20H,6-7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol has a molecular weight of 405.67 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol is sourced from PubChem (CID 103216914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).