3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole

C17H14Cl2FN3S — CID 2482234

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccccc1F
InChIInChI=1S/C17H14Cl2FN3S/c1-2-23-16(13-5-3-4-6-15(13)20)21-22-17(23)24-10-11-7-8-12(18)9-14(11)19/h3-9H,2,10H2,1H3
InChIKeyOJMRPQKSGBIBRF-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.70
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole (PubChem CID 2482234) has the molecular formula C17H14Cl2FN3S and a molecular weight of 382.29 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
PubChem CID2482234
Molecular FormulaC17H14Cl2FN3S
Molecular Weight382.29 g/mol
Exact Mass381.03
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccccc1F
InChIInChI=1S/C17H14Cl2FN3S/c1-2-23-16(13-5-3-4-6-15(13)20)21-22-17(23)24-10-11-7-8-12(18)9-14(11)19/h3-9H,2,10H2,1H3
InChIKeyOJMRPQKSGBIBRF-UHFFFAOYSA-N
XLogP5.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 7651809
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 57475369
3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19723414
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 4819025
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
N-[(2,4-dichlorophenyl)methyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41416593
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 1264926
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
CID 17301499
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784613

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole (CID 2482234) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole is CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccccc1F.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole?
The InChIKey is OJMRPQKSGBIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3S/c1-2-23-16(13-5-3-4-6-15(13)20)21-22-17(23)24-10-11-7-8-12(18)9-14(11)19/h3-9H,2,10H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole has a molecular weight of 382.29 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 2482234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).