[2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol

C19H19ClIN3O — CID 164666482

IUPAC[2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol
SMILESCCCCc1nnn(-c2ccc(Cl)cc2C(O)c2ccccc2)c1I
InChIInChI=1S/C19H19ClIN3O/c1-2-3-9-16-19(21)24(23-22-16)17-11-10-14(20)12-15(17)18(25)13-7-5-4-6-8-13/h4-8,10-12,18,25H,2-3,9H2,1H3
InChIKeyCGNBTTUNGWQAJD-UHFFFAOYSA-N
MW467.74 g/mol
LogP4.95
Rot. Bonds6

About [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol

[2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol (PubChem CID 164666482) has the molecular formula C19H19ClIN3O and a molecular weight of 467.74 g/mol. Its IUPAC name is [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol.

Molecular Properties

Compound Name[2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol
PubChem CID164666482
Molecular FormulaC19H19ClIN3O
Molecular Weight467.74 g/mol
Exact Mass467.03
IUPAC Name[2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol
SMILESCCCCc1nnn(-c2ccc(Cl)cc2C(O)c2ccccc2)c1I
InChIInChI=1S/C19H19ClIN3O/c1-2-3-9-16-19(21)24(23-22-16)17-11-10-14(20)12-15(17)18(25)13-7-5-4-6-8-13/h4-8,10-12,18,25H,2-3,9H2,1H3
InChIKeyCGNBTTUNGWQAJD-UHFFFAOYSA-N
XLogP4.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.74
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol?
The IUPAC name of [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol (CID 164666482) is [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol.
What is the SMILES notation for [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol?
The canonical SMILES for [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol is CCCCc1nnn(-c2ccc(Cl)cc2C(O)c2ccccc2)c1I.
What is the InChIKey of [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol?
The InChIKey is CGNBTTUNGWQAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClIN3O/c1-2-3-9-16-19(21)24(23-22-16)17-11-10-14(20)12-15(17)18(25)13-7-5-4-6-8-13/h4-8,10-12,18,25H,2-3,9H2,1H3.
What are the key properties of [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol?
[2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol has a molecular weight of 467.74 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butyl-5-iodotriazol-1-yl)-5-chlorophenyl]-phenylmethanol is sourced from PubChem (CID 164666482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).