3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol

C13H14Cl2IN3O — CID 163481118

IUPAC3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(I)C(O)(CCn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2IN3O/c1-9(16)13(20,4-5-19-8-17-7-18-19)11-3-2-10(14)6-12(11)15/h2-3,6-9,20H,4-5H2,1H3
InChIKeyCEPTXPYKWKPYCK-UHFFFAOYSA-N
MW426.09 g/mol
LogP3.69
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol

3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 163481118) has the molecular formula C13H14Cl2IN3O and a molecular weight of 426.09 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID163481118
Molecular FormulaC13H14Cl2IN3O
Molecular Weight426.09 g/mol
Exact Mass424.96
IUPAC Name3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(I)C(O)(CCn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2IN3O/c1-9(16)13(20,4-5-19-8-17-7-18-19)11-3-2-10(14)6-12(11)15/h2-3,6-9,20H,4-5H2,1H3
InChIKeyCEPTXPYKWKPYCK-UHFFFAOYSA-N
XLogP3.69
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.09
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146
3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54430493
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol (CID 163481118) is 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol is CC(I)C(O)(CCn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is CEPTXPYKWKPYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2IN3O/c1-9(16)13(20,4-5-19-8-17-7-18-19)11-3-2-10(14)6-12(11)15/h2-3,6-9,20H,4-5H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol?
3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 426.09 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 163481118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).