3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C10H9Cl2N3S — CID 777905

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C10H9Cl2N3S/c1-15-6-13-14-10(15)16-5-7-8(11)3-2-4-9(7)12/h2-4,6H,5H2,1H3
InChIKeyAKMGZQFSWKKGQW-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.41
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 777905) has the molecular formula C10H9Cl2N3S and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID777905
Molecular FormulaC10H9Cl2N3S
Molecular Weight274.18 g/mol
Exact Mass272.99
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C10H9Cl2N3S/c1-15-6-13-14-10(15)16-5-7-8(11)3-2-4-9(7)12/h2-4,6H,5H2,1H3
InChIKeyAKMGZQFSWKKGQW-UHFFFAOYSA-N
XLogP3.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Chlorobenzyl)Thio]-1H-1,2,4-Triazole
CID 719011
3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 728266
3-Chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 685255
Stk727735
CID 685364
5-(2-Chloro-benzylsulfanyl)-1H-[1,2,4]triazole
CID 706537
3-[(2-Chloro-4-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 613711
3-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 878923
3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 903937
3-(((4-chlorophenyl)methyl)sulfanyl)-4H-1,2,4-triazol-4-amine
CID 2364771
5-[(3-chlorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 682827
3-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 609257

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 777905) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is AKMGZQFSWKKGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3S/c1-15-6-13-14-10(15)16-5-7-8(11)3-2-4-9(7)12/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 274.18 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 777905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).