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

C13H16ClN3OS — CID 662856

IUPAC3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCOc1ccc(Cl)cc1CSc1n[nH]c(CC)n1
InChIInChI=1S/C13H16ClN3OS/c1-3-12-15-13(17-16-12)19-8-9-7-10(14)5-6-11(9)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,15,16,17)
InChIKeyRMQSGLCHRNUGNT-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.71
Rot. Bonds6

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

3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (PubChem CID 662856) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
PubChem CID662856
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCOc1ccc(Cl)cc1CSc1n[nH]c(CC)n1
InChIInChI=1S/C13H16ClN3OS/c1-3-12-15-13(17-16-12)19-8-9-7-10(14)5-6-11(9)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,15,16,17)
InChIKeyRMQSGLCHRNUGNT-UHFFFAOYSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (CID 662856) is 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is CCOc1ccc(Cl)cc1CSc1n[nH]c(CC)n1.
What is the InChIKey of 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The InChIKey is RMQSGLCHRNUGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-3-12-15-13(17-16-12)19-8-9-7-10(14)5-6-11(9)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole has a molecular weight of 297.81 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 662856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).