3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole

C19H17Cl3FN3OS2 — CID 40844365

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(C[S@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C19H17Cl3FN3OS2/c1-2-26-18(11-29(27)10-12-6-7-13(20)8-16(12)22)24-25-19(26)28-9-14-15(21)4-3-5-17(14)23/h3-8H,2,9-11H2,1H3/t29-/m1/s1
InChIKeyIKLFAOXLTNSFAJ-GDLZYMKVSA-N
MW492.86 g/mol
LogP6.14
Rot. Bonds8

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole (PubChem CID 40844365) has the molecular formula C19H17Cl3FN3OS2 and a molecular weight of 492.86 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole
PubChem CID40844365
Molecular FormulaC19H17Cl3FN3OS2
Molecular Weight492.86 g/mol
Exact Mass490.99
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(C[S@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C19H17Cl3FN3OS2/c1-2-26-18(11-29(27)10-12-6-7-13(20)8-16(12)22)24-25-19(26)28-9-14-15(21)4-3-5-17(14)23/h3-8H,2,9-11H2,1H3/t29-/m1/s1
InChIKeyIKLFAOXLTNSFAJ-GDLZYMKVSA-N
XLogP6.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenyl)methylsulfinylmethyl]-4-ethyl-1,2,4-triazole
CID 1483495
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21166955
3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 23406302
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333000
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17307681
3-[(2,5-dichlorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 21166966
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2482234
N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 143507495
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19730959
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole (CID 40844365) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole is CCn1c(C[S@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole?
The InChIKey is IKLFAOXLTNSFAJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C19H17Cl3FN3OS2/c1-2-26-18(11-29(27)10-12-6-7-13(20)8-16(12)22)24-25-19(26)28-9-14-15(21)4-3-5-17(14)23/h3-8H,2,9-11H2,1H3/t29-/m1/s1.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole has a molecular weight of 492.86 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 40844365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).