3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

C20H20ClN3OS — CID 21165457

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(C)cc2)nnc1SCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3OS/c1-3-11-24-19(13-25-18-9-7-15(2)8-10-18)22-23-20(24)26-14-16-5-4-6-17(21)12-16/h3-10,12H,1,11,13-14H2,2H3
InChIKeySOEVHENAHNQFJR-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.30
Rot. Bonds8

About 3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 21165457) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID21165457
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(C)cc2)nnc1SCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3OS/c1-3-11-24-19(13-25-18-9-7-15(2)8-10-18)22-23-20(24)26-14-16-5-4-6-17(21)12-16/h3-10,12H,1,11,13-14H2,2H3
InChIKeySOEVHENAHNQFJR-UHFFFAOYSA-N
XLogP5.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.30
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-[(4-chloro-3-methylphenoxy)methyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17305549
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634671
3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3495231
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752
3-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 3836724
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17302403
3-[(2,5-dimethylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304102
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 17305289
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 666462
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2434234

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 21165457) is 3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccc(C)cc2)nnc1SCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is SOEVHENAHNQFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-3-11-24-19(13-25-18-9-7-15(2)8-10-18)22-23-20(24)26-14-16-5-4-6-17(21)12-16/h3-10,12H,1,11,13-14H2,2H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 385.92 g/mol, XLogP of 5.30, 8 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-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 21165457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).