1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole

C14H13Cl2F4N3O — CID 23164279

IUPAC1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole
SMILESCC(n1cncn1)C(C)(OC(F)(F)C(F)F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2F4N3O/c1-8(23-7-21-6-22-23)13(2,24-14(19,20)12(17)18)10-4-3-9(15)5-11(10)16/h3-8,12H,1-2H3
InChIKeyIWTQXHFIJWZHBO-UHFFFAOYSA-N
MW386.18 g/mol
LogP4.94
Rot. Bonds6

About 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole

1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole (PubChem CID 23164279) has the molecular formula C14H13Cl2F4N3O and a molecular weight of 386.18 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole
PubChem CID23164279
Molecular FormulaC14H13Cl2F4N3O
Molecular Weight386.18 g/mol
Exact Mass385.04
IUPAC Name1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole
SMILESCC(n1cncn1)C(C)(OC(F)(F)C(F)F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2F4N3O/c1-8(23-7-21-6-22-23)13(2,24-14(19,20)12(17)18)10-4-3-9(15)5-11(10)16/h3-8,12H,1-2H3
InChIKeyIWTQXHFIJWZHBO-UHFFFAOYSA-N
XLogP4.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146
1-(2,4-dichlorophenyl)-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 20518330
3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid
CID 56984517
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12774211
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
(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
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
(2S)-2-(2,4-dichlorophenyl)-2-fluoropropanenitrile
CID 124567272
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol
CID 163481118

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole (CID 23164279) is 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole is CC(n1cncn1)C(C)(OC(F)(F)C(F)F)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole?
The InChIKey is IWTQXHFIJWZHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F4N3O/c1-8(23-7-21-6-22-23)13(2,24-14(19,20)12(17)18)10-4-3-9(15)5-11(10)16/h3-8,12H,1-2H3.
What are the key properties of 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole?
1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole has a molecular weight of 386.18 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 23164279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).