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

C21H22ClN3OS — CID 21166405

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cccc(C)c2C)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3OS/c1-4-12-25-20(13-26-19-7-5-6-15(2)16(19)3)23-24-21(25)27-14-17-8-10-18(22)11-9-17/h4-11H,1,12-14H2,2-3H3
InChIKeyQHQZLRBLHHNOBU-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.61
Rot. Bonds8

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

3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 21166405) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID21166405
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cccc(C)c2C)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3OS/c1-4-12-25-20(13-26-19-7-5-6-15(2)16(19)3)23-24-21(25)27-14-17-8-10-18(22)11-9-17/h4-11H,1,12-14H2,2-3H3
InChIKeyQHQZLRBLHHNOBU-UHFFFAOYSA-N
XLogP5.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.61
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-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21166406
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302957
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 666462
N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166518
N-(4-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378165
3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3495231
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
3-[(4-bromophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643474

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 21166405) is 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2cccc(C)c2C)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is QHQZLRBLHHNOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-4-12-25-20(13-26-19-7-5-6-15(2)16(19)3)23-24-21(25)27-14-17-8-10-18(22)11-9-17/h4-11H,1,12-14H2,2-3H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 399.95 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 21166405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).