4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole

C23H20ClN3O2S — CID 4690773

IUPAC4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClN3O2S/c1-28-21-13-12-18(16-20(21)24)27-22(17-8-4-2-5-9-17)25-26-23(27)30-15-14-29-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3
InChIKeyIWGJLICBDQCURV-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.77
Rot. Bonds8

About 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole

4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole (PubChem CID 4690773) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
PubChem CID4690773
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClN3O2S/c1-28-21-13-12-18(16-20(21)24)27-22(17-8-4-2-5-9-17)25-26-23(27)30-15-14-29-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3
InChIKeyIWGJLICBDQCURV-UHFFFAOYSA-N
XLogP5.77
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.77
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

2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089840
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
4-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 112775523
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4686264
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 5004145
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 27318372
N-[(2R)-butan-2-yl]-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41100983
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole (CID 4690773) is 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole is COc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccccc2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
The InChIKey is IWGJLICBDQCURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-28-21-13-12-18(16-20(21)24)27-22(17-8-4-2-5-9-17)25-26-23(27)30-15-14-29-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole?
4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole has a molecular weight of 437.95 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 4690773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).