5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C9H7Cl2N3S — CID 685364

IUPAC5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(CSc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C9H7Cl2N3S/c10-7-2-1-6(8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyWJKLXZUPGLXUDY-UHFFFAOYSA-N
MW260.15 g/mol
LogP3.40
Rot. Bonds3

About 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 685364) has the molecular formula C9H7Cl2N3S and a molecular weight of 260.15 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID685364
Molecular FormulaC9H7Cl2N3S
Molecular Weight260.15 g/mol
Exact Mass258.97
IUPAC Name5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(CSc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C9H7Cl2N3S/c10-7-2-1-6(8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyWJKLXZUPGLXUDY-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-Chlorobenzyl)Thio]-1H-1,2,4-Triazole
CID 719011
3-[(2,6-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732060
3-benzylthio-1H-1,2,4-triazole
CID 706536
3-[(2,4-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 737273
3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 732052
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 728266
3-(2-Chloro-phenylmethanesulfonyl)-1H-[1,2,4]triazole
CID 941704
3-[(2-chloro-6-fluorobenzyl)sulfonyl]-1H-1,2,4-triazole
CID 1487597
3-[(4-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 738006
5-(2-Chloro-benzylsulfanyl)-1H-[1,2,4]triazole
CID 706537
3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 903937
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732059

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 685364) is 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Clc1ccc(CSc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is WJKLXZUPGLXUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S/c10-7-2-1-6(8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14).
What are the key properties of 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 260.15 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 685364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).