3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole

C13H16ClN3OS — CID 47094897

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1SCCOc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c1-10(2)17-9-15-16-13(17)19-7-6-18-12-5-3-4-11(14)8-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyCSANULIEIABJAR-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.68
Rot. Bonds6

About 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole

3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 47094897) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID47094897
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1SCCOc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c1-10(2)17-9-15-16-13(17)19-7-6-18-12-5-3-4-11(14)8-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyCSANULIEIABJAR-UHFFFAOYSA-N
XLogP3.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 84602685
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
6,8-dichloro-3-[2-(3-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 29180084
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124147
3-[(3-chlorophenyl)methylsulfanyl]-4-(1-phenylethyl)-1,2,4-triazole
CID 166185333
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
1-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195442
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31651123
(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 95628711
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 16541114
1-[2-(3-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66219215
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16509746

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 47094897) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1SCCOc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is CSANULIEIABJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-10(2)17-9-15-16-13(17)19-7-6-18-12-5-3-4-11(14)8-12/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 297.81 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 47094897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).