1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

C11H13N5S — CID 71972043

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)c1csc(Cn2cnc(C#N)n2)n1
InChIInChI=1S/C11H13N5S/c1-11(2,3)8-6-17-10(14-8)5-16-7-13-9(4-12)15-16/h6-7H,5H2,1-3H3
InChIKeyQJRMYZBIJXCBPF-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.95
Rot. Bonds2

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 71972043) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID71972043
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)c1csc(Cn2cnc(C#N)n2)n1
InChIInChI=1S/C11H13N5S/c1-11(2,3)8-6-17-10(14-8)5-16-7-13-9(4-12)15-16/h6-7H,5H2,1-3H3
InChIKeyQJRMYZBIJXCBPF-UHFFFAOYSA-N
XLogP1.95
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 71972043) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is CC(C)(C)c1csc(Cn2cnc(C#N)n2)n1.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is QJRMYZBIJXCBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-11(2,3)8-6-17-10(14-8)5-16-7-13-9(4-12)15-16/h6-7H,5H2,1-3H3.
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 247.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 71972043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).