1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole

C8H15N3S — CID 149099003

IUPAC1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nc(C)nn1C(C)(C)C
InChIInChI=1S/C8H15N3S/c1-6-9-7(12-5)11(10-6)8(2,3)4/h1-5H3
InChIKeyQUGNVMCHGUIOQM-UHFFFAOYSA-N
MW185.30 g/mol
LogP2.06
Rot. Bonds1

About 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole

1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 149099003) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID149099003
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nc(C)nn1C(C)(C)C
InChIInChI=1S/C8H15N3S/c1-6-9-7(12-5)11(10-6)8(2,3)4/h1-5H3
InChIKeyQUGNVMCHGUIOQM-UHFFFAOYSA-N
XLogP2.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole (CID 149099003) is 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole is CSc1nc(C)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is QUGNVMCHGUIOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-6-9-7(12-5)11(10-6)8(2,3)4/h1-5H3.
What are the key properties of 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole?
1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 185.30 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 149099003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).