3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole

C24H22ClN3OS2 — CID 21014008

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccc(SCc2nnc(SCCOc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H22ClN3OS2/c1-18-7-13-22(14-8-18)31-17-23-26-27-24(28(23)20-5-3-2-4-6-20)30-16-15-29-21-11-9-19(25)10-12-21/h2-14H,15-17H2,1H3
InChIKeySYZNFCAWIKQDRF-UHFFFAOYSA-N
MW468.05 g/mol
LogP6.69
Rot. Bonds9

About 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole (PubChem CID 21014008) has the molecular formula C24H22ClN3OS2 and a molecular weight of 468.05 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole
PubChem CID21014008
Molecular FormulaC24H22ClN3OS2
Molecular Weight468.05 g/mol
Exact Mass467.09
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccc(SCc2nnc(SCCOc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H22ClN3OS2/c1-18-7-13-22(14-8-18)31-17-23-26-27-24(28(23)20-5-3-2-4-6-20)30-16-15-29-21-11-9-19(25)10-12-21/h2-14H,15-17H2,1H3
InChIKeySYZNFCAWIKQDRF-UHFFFAOYSA-N
XLogP6.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.05
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 21013849
2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 3431486
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
N-(4-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013999
4-ethyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013455
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole
CID 21012692
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2982109
2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole
CID 5228080
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole (CID 21014008) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole is Cc1ccc(SCc2nnc(SCCOc3ccc(Cl)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole?
The InChIKey is SYZNFCAWIKQDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3OS2/c1-18-7-13-22(14-8-18)31-17-23-26-27-24(28(23)20-5-3-2-4-6-20)30-16-15-29-21-11-9-19(25)10-12-21/h2-14H,15-17H2,1H3.
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole has a molecular weight of 468.05 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 21014008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).