3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole

C23H26ClN3OS — CID 19639288

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C23H26ClN3OS/c1-5-13-27-22(17(4)28-21-11-9-19(10-12-21)16(2)3)25-26-23(27)29-15-18-7-6-8-20(24)14-18/h5-12,14,16-17H,1,13,15H2,2-4H3
InChIKeyDWFLDFFOUIEJMA-UHFFFAOYSA-N
MW428.00 g/mol
LogP6.67
Rot. Bonds9

About 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19639288) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19639288
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C23H26ClN3OS/c1-5-13-27-22(17(4)28-21-11-9-19(10-12-21)16(2)3)25-26-23(27)29-15-18-7-6-8-20(24)14-18/h5-12,14,16-17H,1,13,15H2,2-4H3
InChIKeyDWFLDFFOUIEJMA-UHFFFAOYSA-N
XLogP6.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19641623
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17306339
3-[(4-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639285
3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640297
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638397
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638399
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19637370
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43883843
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43869201
3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635986

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (CID 19639288) is 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(Cl)c2)nnc1C(C)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is DWFLDFFOUIEJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS/c1-5-13-27-22(17(4)28-21-11-9-19(10-12-21)16(2)3)25-26-23(27)29-15-18-7-6-8-20(24)14-18/h5-12,14,16-17H,1,13,15H2,2-4H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 428.00 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19639288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).