2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione

C12H17N5S — CID 114223547

IUPAC2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2cnnn2C)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C12H17N5S/c1-7-9(8-6-13-16-17(8)5)14-11(12(2,3)4)15-10(7)18/h6H,1-5H3,(H,14,15,18)
InChIKeyWVZIYLNMBHAHIF-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.54
Rot. Bonds1

About 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione

2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 114223547) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID114223547
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2cnnn2C)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C12H17N5S/c1-7-9(8-6-13-16-17(8)5)14-11(12(2,3)4)15-10(7)18/h6H,1-5H3,(H,14,15,18)
InChIKeyWVZIYLNMBHAHIF-UHFFFAOYSA-N
XLogP2.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione (CID 114223547) is 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione is Cc1c(-c2cnnn2C)[nH]c(C(C)(C)C)nc1=S.
What is the InChIKey of 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is WVZIYLNMBHAHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-7-9(8-6-13-16-17(8)5)14-11(12(2,3)4)15-10(7)18/h6H,1-5H3,(H,14,15,18).
What are the key properties of 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione?
2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 263.37 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 114223547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).