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

C12H14ClN3OS — CID 901216

IUPAC3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C12H14ClN3OS/c1-3-17-11-5-4-10(13)6-9(11)7-18-12-14-8(2)15-16-12/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyCTOZZHAOXXILRB-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.46
Rot. Bonds5

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

3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 901216) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID901216
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C12H14ClN3OS/c1-3-17-11-5-4-10(13)6-9(11)7-18-12-14-8(2)15-16-12/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyCTOZZHAOXXILRB-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 901216) is 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is CCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1.
What is the InChIKey of 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is CTOZZHAOXXILRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-3-17-11-5-4-10(13)6-9(11)7-18-12-14-8(2)15-16-12/h4-6H,3,7H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 283.78 g/mol, XLogP of 3.46, 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-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 901216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).