3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole

C12H14ClN3S — CID 19715706

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole
SMILESCCn1c(C)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3S/c1-3-16-9(2)14-15-12(16)17-8-10-4-6-11(13)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyHYZBXNVKZSDWMP-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.55
Rot. Bonds4

About 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole (PubChem CID 19715706) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole
PubChem CID19715706
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole
SMILESCCn1c(C)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3S/c1-3-16-9(2)14-15-12(16)17-8-10-4-6-11(13)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyHYZBXNVKZSDWMP-UHFFFAOYSA-N
XLogP3.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole (CID 19715706) is 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole is CCn1c(C)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole?
The InChIKey is HYZBXNVKZSDWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-3-16-9(2)14-15-12(16)17-8-10-4-6-11(13)7-5-10/h4-7H,3,8H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole has a molecular weight of 267.79 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 19715706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).