2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile

C13H12N2S — CID 116889937

IUPAC2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile
SMILESCc1cc(C)c(-c2nc(C#N)cs2)cc1C
InChIInChI=1S/C13H12N2S/c1-8-4-10(3)12(5-9(8)2)13-15-11(6-14)7-16-13/h4-5,7H,1-3H3
InChIKeyVJNVAKDCHISLQV-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.61
Rot. Bonds1

About 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile

2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile (PubChem CID 116889937) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile
PubChem CID116889937
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile
SMILESCc1cc(C)c(-c2nc(C#N)cs2)cc1C
InChIInChI=1S/C13H12N2S/c1-8-4-10(3)12(5-9(8)2)13-15-11(6-14)7-16-13/h4-5,7H,1-3H3
InChIKeyVJNVAKDCHISLQV-UHFFFAOYSA-N
XLogP3.61
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile
CID 116889953
4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazole
CID 116891909
2-(1-methylpyrazol-3-yl)-1,3-thiazole-4-carbonitrile
CID 125449136
2-(4-phenylphenyl)-1,3-thiazole-4-carbonitrile
CID 116889919
1-[2-(2,4,5-trimethylphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 116888197
2-[2-(2-iodo-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonitrile
CID 146331597
4-methoxy-2-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazole
CID 116891772
2-iodo-1,3-thiazole-4-carbonitrile
CID 118407310
3-(2,4,5-trimethylphenyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 82483165
2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazole-4-carbonitrile
CID 116889922
2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile
CID 116889928
2-(2,5-dimethylphenyl)-4-methyl-1,3-thiazole
CID 116891864

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile (CID 116889937) is 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile is Cc1cc(C)c(-c2nc(C#N)cs2)cc1C.
What is the InChIKey of 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile?
The InChIKey is VJNVAKDCHISLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-8-4-10(3)12(5-9(8)2)13-15-11(6-14)7-16-13/h4-5,7H,1-3H3.
What are the key properties of 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile?
2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 116889937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).