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

C8H8Cl2N4S — CID 80688423

IUPAC4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole
SMILESCc1nc(C)n(-c2nc(Cl)c(CCl)s2)n1
InChIInChI=1S/C8H8Cl2N4S/c1-4-11-5(2)14(13-4)8-12-7(10)6(3-9)15-8/h3H2,1-2H3
InChIKeyYDFVHSTVSWOQAK-UHFFFAOYSA-N
MW263.15 g/mol
LogP2.73
Rot. Bonds2

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

4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole (PubChem CID 80688423) has the molecular formula C8H8Cl2N4S and a molecular weight of 263.15 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole
PubChem CID80688423
Molecular FormulaC8H8Cl2N4S
Molecular Weight263.15 g/mol
Exact Mass261.98
IUPAC Name4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole
SMILESCc1nc(C)n(-c2nc(Cl)c(CCl)s2)n1
InChIInChI=1S/C8H8Cl2N4S/c1-4-11-5(2)14(13-4)8-12-7(10)6(3-9)15-8/h3H2,1-2H3
InChIKeyYDFVHSTVSWOQAK-UHFFFAOYSA-N
XLogP2.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole (CID 80688423) is 4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole is Cc1nc(C)n(-c2nc(Cl)c(CCl)s2)n1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole?
The InChIKey is YDFVHSTVSWOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N4S/c1-4-11-5(2)14(13-4)8-12-7(10)6(3-9)15-8/h3H2,1-2H3.
What are the key properties of 4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole?
4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole has a molecular weight of 263.15 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole is sourced from PubChem (CID 80688423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).