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

C14H19N3S — CID 3167975

IUPAC3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccc(C)cc2)n1C
InChIInChI=1S/C14H19N3S/c1-4-5-10-18-14-16-15-13(17(14)3)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyZAUZWUWDJQIXBT-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.68
Rot. Bonds5

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

3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole (PubChem CID 3167975) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
PubChem CID3167975
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccc(C)cc2)n1C
InChIInChI=1S/C14H19N3S/c1-4-5-10-18-14-16-15-13(17(14)3)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyZAUZWUWDJQIXBT-UHFFFAOYSA-N
XLogP3.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.68
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-methyl-5-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole (CID 3167975) is 3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole is CCCCSc1nnc(-c2ccc(C)cc2)n1C.
What is the InChIKey of 3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is ZAUZWUWDJQIXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-4-5-10-18-14-16-15-13(17(14)3)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 261.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-methyl-5-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 3167975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).