4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

C20H15Cl2N3S2 — CID 4618429

IUPAC4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C20H15Cl2N3S2/c21-16-8-4-9-17(22)15(16)13-27-20-24-23-19(18-10-5-11-26-18)25(20)12-14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyYDALHBZJXAYIJN-UHFFFAOYSA-N
MW432.40 g/mol
LogP6.65
Rot. Bonds6

About 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 4618429) has the molecular formula C20H15Cl2N3S2 and a molecular weight of 432.40 g/mol. Its IUPAC name is 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID4618429
Molecular FormulaC20H15Cl2N3S2
Molecular Weight432.40 g/mol
Exact Mass431.01
IUPAC Name4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C20H15Cl2N3S2/c21-16-8-4-9-17(22)15(16)13-27-20-24-23-19(18-10-5-11-26-18)25(20)12-14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyYDALHBZJXAYIJN-UHFFFAOYSA-N
XLogP6.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-(thiophen-3-yl)phenyl)-4H-1,2,4-triazole
CID 54584120
3-(2,4-Dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662849
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
4-(Phenylmethyl)-3-[(phenylmethyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 11405834
3-[(2,6-Dichlorophenyl)methylthio]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662435
6-(4-chlorophenyl)-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 736534
3-(3,6-dichloro-1-benzothien-2-yl)-4-methyl-5-(methylthio)-4H-1,2,4-triazole
CID 974834
2-[[5-[(2-Chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole
CID 1259811
4-Benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 24882534

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 4618429) is 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is Clc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is YDALHBZJXAYIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3S2/c21-16-8-4-9-17(22)15(16)13-27-20-24-23-19(18-10-5-11-26-18)25(20)12-14-6-2-1-3-7-14/h1-11H,12-13H2.
What are the key properties of 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 432.40 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 4618429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).