3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C21H14Cl3N3S — CID 2047264

IUPAC3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C21H14Cl3N3S/c22-15-11-9-14(10-12-15)20-25-26-21(27(20)16-5-2-1-3-6-16)28-13-17-18(23)7-4-8-19(17)24/h1-12H,13H2
InChIKeyZHCPHRFGYLWUGV-UHFFFAOYSA-N
MW446.79 g/mol
LogP7.19
Rot. Bonds5

About 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 2047264) has the molecular formula C21H14Cl3N3S and a molecular weight of 446.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID2047264
Molecular FormulaC21H14Cl3N3S
Molecular Weight446.79 g/mol
Exact Mass445.00
IUPAC Name3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C21H14Cl3N3S/c22-15-11-9-14(10-12-15)20-25-26-21(27(20)16-5-2-1-3-6-16)28-13-17-18(23)7-4-8-19(17)24/h1-12H,13H2
InChIKeyZHCPHRFGYLWUGV-UHFFFAOYSA-N
XLogP7.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 3466569
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 6967587
3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 56935513
3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 47003671
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 52729529
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 5036705
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 2047264) is 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is Clc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is ZHCPHRFGYLWUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3S/c22-15-11-9-14(10-12-15)20-25-26-21(27(20)16-5-2-1-3-6-16)28-13-17-18(23)7-4-8-19(17)24/h1-12H,13H2.
What are the key properties of 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 446.79 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 2047264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).