5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile

C10H11N5S — CID 122478497

IUPAC5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
SMILESCC(C)(C)c1nc(-c2n[nH]nc2C#N)cs1
InChIInChI=1S/C10H11N5S/c1-10(2,3)9-12-7(5-16-9)8-6(4-11)13-15-14-8/h5H,1-3H3,(H,13,14,15)
InChIKeyJYNCDGOTNVBNJN-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.10
Rot. Bonds1

About 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile

5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile (PubChem CID 122478497) has the molecular formula C10H11N5S and a molecular weight of 233.30 g/mol. Its IUPAC name is 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
PubChem CID122478497
Molecular FormulaC10H11N5S
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
SMILESCC(C)(C)c1nc(-c2n[nH]nc2C#N)cs1
InChIInChI=1S/C10H11N5S/c1-10(2,3)9-12-7(5-16-9)8-6(4-11)13-15-14-8/h5H,1-3H3,(H,13,14,15)
InChIKeyJYNCDGOTNVBNJN-UHFFFAOYSA-N
XLogP2.10
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile (CID 122478497) is 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile is CC(C)(C)c1nc(-c2n[nH]nc2C#N)cs1.
What is the InChIKey of 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile?
The InChIKey is JYNCDGOTNVBNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c1-10(2,3)9-12-7(5-16-9)8-6(4-11)13-15-14-8/h5H,1-3H3,(H,13,14,15).
What are the key properties of 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile?
5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile has a molecular weight of 233.30 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).