3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C28H21Cl2N3OS — CID 56935513

IUPAC3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccc(OCc4ccccc4Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H21Cl2N3OS/c29-23-14-10-20(11-15-23)19-35-28-32-31-27(33(28)24-7-2-1-3-8-24)21-12-16-25(17-13-21)34-18-22-6-4-5-9-26(22)30/h1-17H,18-19H2
InChIKeyBMQGOAOEBYRJBU-UHFFFAOYSA-N
MW518.47 g/mol
LogP8.11
Rot. Bonds8

About 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 56935513) has the molecular formula C28H21Cl2N3OS and a molecular weight of 518.47 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID56935513
Molecular FormulaC28H21Cl2N3OS
Molecular Weight518.47 g/mol
Exact Mass517.08
IUPAC Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccc(OCc4ccccc4Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H21Cl2N3OS/c29-23-14-10-20(11-15-23)19-35-28-32-31-27(33(28)24-7-2-1-3-8-24)21-12-16-25(17-13-21)34-18-22-6-4-5-9-26(22)30/h1-17H,18-19H2
InChIKeyBMQGOAOEBYRJBU-UHFFFAOYSA-N
XLogP8.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
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3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126101306
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 56935513) is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is Clc1ccc(CSc2nnc(-c3ccc(OCc4ccccc4Cl)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is BMQGOAOEBYRJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3OS/c29-23-14-10-20(11-15-23)19-35-28-32-31-27(33(28)24-7-2-1-3-8-24)21-12-16-25(17-13-21)34-18-22-6-4-5-9-26(22)30/h1-17H,18-19H2.
What are the key properties of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 518.47 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 56935513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).