3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole

C15H21N3S — CID 126094183

IUPAC3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole
SMILESCCCCSc1nnc(C)n1-c1ccc(CC)cc1
InChIInChI=1S/C15H21N3S/c1-4-6-11-19-15-17-16-12(3)18(15)14-9-7-13(5-2)8-10-14/h7-10H,4-6,11H2,1-3H3
InChIKeyKFMKALRLUFGDHZ-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.03
Rot. Bonds6

About 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole

3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole (PubChem CID 126094183) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole
PubChem CID126094183
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole
SMILESCCCCSc1nnc(C)n1-c1ccc(CC)cc1
InChIInChI=1S/C15H21N3S/c1-4-6-11-19-15-17-16-12(3)18(15)14-9-7-13(5-2)8-10-14/h7-10H,4-6,11H2,1-3H3
InChIKeyKFMKALRLUFGDHZ-UHFFFAOYSA-N
XLogP4.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole (CID 126094183) is 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole is CCCCSc1nnc(C)n1-c1ccc(CC)cc1.
What is the InChIKey of 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole?
The InChIKey is KFMKALRLUFGDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-4-6-11-19-15-17-16-12(3)18(15)14-9-7-13(5-2)8-10-14/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole?
3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole has a molecular weight of 275.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 126094183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).