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

C13H9N5S — CID 82220819

IUPAC5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2-c2nccs2)cc1
InChIInChI=1S/C13H9N5S/c1-9-2-4-10(5-3-9)12-11(8-14)16-17-18(12)13-15-6-7-19-13/h2-7H,1H3
InChIKeyBPRAXRUKRVSDQR-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.57
Rot. Bonds2

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

5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile (PubChem CID 82220819) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
PubChem CID82220819
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2-c2nccs2)cc1
InChIInChI=1S/C13H9N5S/c1-9-2-4-10(5-3-9)12-11(8-14)16-17-18(12)13-15-6-7-19-13/h2-7H,1H3
InChIKeyBPRAXRUKRVSDQR-UHFFFAOYSA-N
XLogP2.57
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile (CID 82220819) is 5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile is Cc1ccc(-c2c(C#N)nnn2-c2nccs2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is BPRAXRUKRVSDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c1-9-2-4-10(5-3-9)12-11(8-14)16-17-18(12)13-15-6-7-19-13/h2-7H,1H3.
What are the key properties of 5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile?
5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82220819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).