[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride

C14H18ClN3O2 — CID 134693366

IUPAC[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride
SMILESCCCC(=O)OC(Cn1cncn1)c1ccccc1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-2-6-14(18)19-13(9-17-11-15-10-16-17)12-7-4-3-5-8-12;/h3-5,7-8,10-11,13H,2,6,9H2,1H3;1H
InChIKeyAHSPDDYYIDIMEZ-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.78
Rot. Bonds6

About [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride

[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride (PubChem CID 134693366) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride.

Molecular Properties

Compound Name[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride
PubChem CID134693366
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride
SMILESCCCC(=O)OC(Cn1cncn1)c1ccccc1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-2-6-14(18)19-13(9-17-11-15-10-16-17)12-7-4-3-5-8-12;/h3-5,7-8,10-11,13H,2,6,9H2,1H3;1H
InChIKeyAHSPDDYYIDIMEZ-UHFFFAOYSA-N
XLogP2.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(4-Methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 2849942
[2-(2,4-Difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] acetate
CID 11393903
1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-
CID 10131191
Methyl 8-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethoxy]octanoate
CID 76315943
Methyl 8-[1-(3,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]octanoate
CID 76319672
Methyl 8-[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]octanoate
CID 76323285
1-[[2-(4-Methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 70696943
1-[2-(2,4-Difluorophenyl)-2-propoxyethyl]-1,2,4-triazole
CID 145978930
1-[2-(2,4-Difluorophenyl)-2-dodecoxyethyl]-1,2,4-triazole
CID 145979686
1-[2-(2,4-Difluorophenyl)-2-[(2-fluorophenyl)methoxy]ethyl]-1,2,4-triazole
CID 145981298
1-[2-Butoxy-2-(2,4-difluorophenyl)ethyl]-1,2,4-triazole
CID 145989062
1-[2-(2,4-Difluorophenyl)-2-octoxyethyl]-1,2,4-triazole
CID 145990415

Frequently Asked Questions

What is the IUPAC name of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride?
The IUPAC name of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride (CID 134693366) is [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride.
What is the SMILES notation for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride?
The canonical SMILES for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride is CCCC(=O)OC(Cn1cncn1)c1ccccc1.Cl.
What is the InChIKey of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride?
The InChIKey is AHSPDDYYIDIMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.ClH/c1-2-6-14(18)19-13(9-17-11-15-10-16-17)12-7-4-3-5-8-12;/h3-5,7-8,10-11,13H,2,6,9H2,1H3;1H.
What are the key properties of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride?
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] butanoate;hydrochloride is sourced from PubChem (CID 134693366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).