1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole

C17H24ClN3O — CID 12893708

IUPAC1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
SMILESCCOC(C(Cc1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C17H24ClN3O/c1-5-22-16(17(2,3)4)15(21-12-19-11-20-21)10-13-6-8-14(18)9-7-13/h6-9,11-12,15-16H,5,10H2,1-4H3
InChIKeyDARJOTNRYNVYCW-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.17
Rot. Bonds6

About 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole

1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole (PubChem CID 12893708) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
PubChem CID12893708
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
SMILESCCOC(C(Cc1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C17H24ClN3O/c1-5-22-16(17(2,3)4)15(21-12-19-11-20-21)10-13-6-8-14(18)9-7-13/h6-9,11-12,15-16H,5,10H2,1-4H3
InChIKeyDARJOTNRYNVYCW-UHFFFAOYSA-N
XLogP4.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 6436297
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684
1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
CID 22158412
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
CID 70524751
2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride
CID 176546368
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
CID 24739588
1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 23042742
(2S,3S)-1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 7101972

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole (CID 12893708) is 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole is CCOC(C(Cc1ccc(Cl)cc1)n1cncn1)C(C)(C)C.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole?
The InChIKey is DARJOTNRYNVYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-5-22-16(17(2,3)4)15(21-12-19-11-20-21)10-13-6-8-14(18)9-7-13/h6-9,11-12,15-16H,5,10H2,1-4H3.
What are the key properties of 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole?
1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole has a molecular weight of 321.85 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 12893708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).