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

C13H9N5OS — CID 122478309

IUPAC5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(-c3n[nH]nc3C#N)cs2)cc1
InChIInChI=1S/C13H9N5OS/c1-19-9-4-2-8(3-5-9)13-15-11(7-20-13)12-10(6-14)16-18-17-12/h2-5,7H,1H3,(H,16,17,18)
InChIKeyVEXQZJKEZXMAHT-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.48
Rot. Bonds3

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

5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478309) has the molecular formula C13H9N5OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478309
Molecular FormulaC13H9N5OS
Molecular Weight283.32 g/mol
Exact Mass283.05
IUPAC Name5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(-c3n[nH]nc3C#N)cs2)cc1
InChIInChI=1S/C13H9N5OS/c1-19-9-4-2-8(3-5-9)13-15-11(7-20-13)12-10(6-14)16-18-17-12/h2-5,7H,1H3,(H,16,17,18)
InChIKeyVEXQZJKEZXMAHT-UHFFFAOYSA-N
XLogP2.48
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478313
5-(4-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 5076757
5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478311
2-(4-methoxyphenyl)-4-phenyl-1,3-thiazole;hydrobromide
CID 171114672
5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
CID 122478497
5-(7-methoxy-4-thiophen-3-ylquinolin-2-yl)-2H-triazole-4-carbonitrile
CID 122479001
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]aniline
CID 61268827
5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478531
5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile
CID 137146928
2-(4-methoxyphenyl)-4-[2-(trifluoromethyl)phenyl]-1,3-thiazole
CID 162536924
2-(4-methoxyphenyl)-4-(4-methyl-3-pyridinyl)-1,3-thiazole
CID 91135598

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 122478309) is 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is COc1ccc(-c2nc(-c3n[nH]nc3C#N)cs2)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is VEXQZJKEZXMAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS/c1-19-9-4-2-8(3-5-9)13-15-11(7-20-13)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-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 283.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).