2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one

C11H16N4OS — CID 86788106

IUPAC2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1Cc1nccs1
InChIInChI=1S/C11H16N4OS/c1-8-13-15(11(2,3)4)10(16)14(8)7-9-12-5-6-17-9/h5-6H,7H2,1-4H3
InChIKeyYKDRERKOZKPFKP-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.61
Rot. Bonds2

About 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one

2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 86788106) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one
PubChem CID86788106
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1Cc1nccs1
InChIInChI=1S/C11H16N4OS/c1-8-13-15(11(2,3)4)10(16)14(8)7-9-12-5-6-17-9/h5-6H,7H2,1-4H3
InChIKeyYKDRERKOZKPFKP-UHFFFAOYSA-N
XLogP1.61
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one (CID 86788106) is 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one is Cc1nn(C(C)(C)C)c(=O)n1Cc1nccs1.
What is the InChIKey of 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is YKDRERKOZKPFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-8-13-15(11(2,3)4)10(16)14(8)7-9-12-5-6-17-9/h5-6H,7H2,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one?
2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 252.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4-(1,3-thiazol-2-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 86788106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).