1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole

C18H24ClN3O — CID 3007540

IUPAC1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
SMILESCCC(CC)=C(c1cc(Cl)ccc1OCC(C)C)n1cncn1
InChIInChI=1S/C18H24ClN3O/c1-5-14(6-2)18(22-12-20-11-21-22)16-9-15(19)7-8-17(16)23-10-13(3)4/h7-9,11-13H,5-6,10H2,1-4H3
InChIKeyUOYVXWIZQWBEBZ-UHFFFAOYSA-N
MW333.86 g/mol
LogP5.05
Rot. Bonds7

About 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole

1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole (PubChem CID 3007540) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
PubChem CID3007540
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
SMILESCCC(CC)=C(c1cc(Cl)ccc1OCC(C)C)n1cncn1
InChIInChI=1S/C18H24ClN3O/c1-5-14(6-2)18(22-12-20-11-21-22)16-9-15(19)7-8-17(16)23-10-13(3)4/h7-9,11-13H,5-6,10H2,1-4H3
InChIKeyUOYVXWIZQWBEBZ-UHFFFAOYSA-N
XLogP5.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.86
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
1-[5-chloro-2-(2-methylpropoxy)phenyl]-3-(diethylamino)propan-1-one
CID 82051260
1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone
CID 82051274
5-chloro-2-(2-methylpropoxy)phenol
CID 59319916
2-(bromomethyl)-4-chloro-1-(2-methylpropoxy)benzene
CID 43142000
[4-chloro-2-(2-methylpropoxy)phenyl]boronic acid
CID 53216479
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
CID 114200018
2-[5-chloro-2-(2-methylpropoxy)phenyl]ethanamine
CID 60905190
1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol
CID 14328591
1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone
CID 65011343
5-bromo-N-[(2,4-dichlorophenyl)methyl]-2-(2-methylpropoxy)benzamide
CID 46762526
5-chloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
CID 66154784

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole?
The IUPAC name of 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole (CID 3007540) is 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole is CCC(CC)=C(c1cc(Cl)ccc1OCC(C)C)n1cncn1.
What is the InChIKey of 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole?
The InChIKey is UOYVXWIZQWBEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-5-14(6-2)18(22-12-20-11-21-22)16-9-15(19)7-8-17(16)23-10-13(3)4/h7-9,11-13H,5-6,10H2,1-4H3.
What are the key properties of 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole?
1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole has a molecular weight of 333.86 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 3007540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).