5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

C13H9N5S — CID 122478313

IUPAC5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(-c2nc(-c3n[nH]nc3C#N)cs2)cc1
InChIInChI=1S/C13H9N5S/c1-8-2-4-9(5-3-8)13-15-11(7-19-13)12-10(6-14)16-18-17-12/h2-5,7H,1H3,(H,16,17,18)
InChIKeyALPJPRXBOBIYKW-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.78
Rot. Bonds2

About 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478313) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478313
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(-c2nc(-c3n[nH]nc3C#N)cs2)cc1
InChIInChI=1S/C13H9N5S/c1-8-2-4-9(5-3-8)13-15-11(7-19-13)12-10(6-14)16-18-17-12/h2-5,7H,1H3,(H,16,17,18)
InChIKeyALPJPRXBOBIYKW-UHFFFAOYSA-N
XLogP2.78
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 122478313) is 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is Cc1ccc(-c2nc(-c3n[nH]nc3C#N)cs2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is ALPJPRXBOBIYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c1-8-2-4-9(5-3-8)13-15-11(7-19-13)12-10(6-14)16-18-17-12/h2-5,7H,1H3,(H,16,17,18).
What are the key properties of 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).