3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole

C12H14ClN3OS — CID 662736

IUPAC3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2cc(Cl)ccc2OC)n[nH]1
InChIInChI=1S/C12H14ClN3OS/c1-3-11-14-12(16-15-11)18-7-8-6-9(13)4-5-10(8)17-2/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyLAUSKOUGFSFMMF-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.32
Rot. Bonds5

About 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole

3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (PubChem CID 662736) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
PubChem CID662736
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2cc(Cl)ccc2OC)n[nH]1
InChIInChI=1S/C12H14ClN3OS/c1-3-11-14-12(16-15-11)18-7-8-6-9(13)4-5-10(8)17-2/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyLAUSKOUGFSFMMF-UHFFFAOYSA-N
XLogP3.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 901214
5-[[4-chloro-2-(2-fluorophenoxy)phenyl]methyl]-3-ethylsulfanyl-1H-1,2,4-triazole
CID 76317995
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2087587
N-tert-butyl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2087588
5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 741332
3-[(5-chloro-2-methoxybenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 662295
3-[(2-butoxy-5-chlorobenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 2214281
5-[[4-chloro-2-(2-fluorophenoxy)phenyl]methyl]-3-propylsulfanyl-1H-1,2,4-triazole
CID 76310802
5-ethyl-3-[[4-(2-methylpropoxy)phenyl]methylthio]-1H-1,2,4-triazole
CID 799707
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazole
CID 880293
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2085918
3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
CID 662856

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (CID 662736) is 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is CCc1nc(SCc2cc(Cl)ccc2OC)n[nH]1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The InChIKey is LAUSKOUGFSFMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-3-11-14-12(16-15-11)18-7-8-6-9(13)4-5-10(8)17-2/h4-6H,3,7H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole has a molecular weight of 283.78 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 662736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).