3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole

C12H15N3S — CID 672558

IUPAC3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole
SMILESCCn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C12H15N3S/c1-3-15-10(2)13-14-12(15)16-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyJIXLCERIEWBUDS-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.90
Rot. Bonds4

About 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole

3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole (PubChem CID 672558) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole
PubChem CID672558
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole
SMILESCCn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C12H15N3S/c1-3-15-10(2)13-14-12(15)16-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyJIXLCERIEWBUDS-UHFFFAOYSA-N
XLogP2.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole (CID 672558) is 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole is CCn1c(C)nnc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole?
The InChIKey is JIXLCERIEWBUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-3-15-10(2)13-14-12(15)16-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole?
3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole has a molecular weight of 233.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-ethyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 672558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).