4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile

C8H6ClN5S — CID 130580732

IUPAC4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
SMILESCc1nc(C)n(-c2nc(Cl)c(C#N)s2)n1
InChIInChI=1S/C8H6ClN5S/c1-4-11-5(2)14(13-4)8-12-7(9)6(3-10)15-8/h1-2H3
InChIKeyUDAWJCUDVDBPQI-UHFFFAOYSA-N
MW239.69 g/mol
LogP1.87
Rot. Bonds1

About 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile

4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 130580732) has the molecular formula C8H6ClN5S and a molecular weight of 239.69 g/mol. Its IUPAC name is 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
PubChem CID130580732
Molecular FormulaC8H6ClN5S
Molecular Weight239.69 g/mol
Exact Mass239.00
IUPAC Name4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
SMILESCc1nc(C)n(-c2nc(Cl)c(C#N)s2)n1
InChIInChI=1S/C8H6ClN5S/c1-4-11-5(2)14(13-4)8-12-7(9)6(3-10)15-8/h1-2H3
InChIKeyUDAWJCUDVDBPQI-UHFFFAOYSA-N
XLogP1.87
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile (CID 130580732) is 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile is Cc1nc(C)n(-c2nc(Cl)c(C#N)s2)n1.
What is the InChIKey of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is UDAWJCUDVDBPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5S/c1-4-11-5(2)14(13-4)8-12-7(9)6(3-10)15-8/h1-2H3.
What are the key properties of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 239.69 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130580732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).