4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole

C8H9ClN4S — CID 130598605

IUPAC4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole
SMILESCn1cc(-c2nc(CCCl)cs2)nn1
InChIInChI=1S/C8H9ClN4S/c1-13-4-7(11-12-13)8-10-6(2-3-9)5-14-8/h4-5H,2-3H2,1H3
InChIKeyVTONLDDLAUGCQL-UHFFFAOYSA-N
MW228.71 g/mol
LogP1.72
Rot. Bonds3

About 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole

4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole (PubChem CID 130598605) has the molecular formula C8H9ClN4S and a molecular weight of 228.71 g/mol. Its IUPAC name is 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole
PubChem CID130598605
Molecular FormulaC8H9ClN4S
Molecular Weight228.71 g/mol
Exact Mass228.02
IUPAC Name4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole
SMILESCn1cc(-c2nc(CCCl)cs2)nn1
InChIInChI=1S/C8H9ClN4S/c1-13-4-7(11-12-13)8-10-6(2-3-9)5-14-8/h4-5H,2-3H2,1H3
InChIKeyVTONLDDLAUGCQL-UHFFFAOYSA-N
XLogP1.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.71
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole
CID 130517502
4-(2-chloroethyl)-2-(5-chloro-1-methylimidazol-2-yl)-1,3-thiazole
CID 130512359
2-(1-methyltriazol-4-yl)-4-(4-propan-2-ylphenyl)-1,3-thiazole
CID 155952273
4-(2-chloroethyl)-2-(4-ethylphenyl)-1,3-thiazole
CID 82087844
3-chloro-5-(1-methyltriazol-4-yl)-1,2,4-thiadiazole
CID 130521815
2-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole
CID 130965339
4-(2-chloroethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 82091885
4-(2-chloroethyl)-2-(2-methoxy-5-methylphenyl)-1,3-thiazole
CID 116888989
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342
2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 103698521
4-(3-chloropropyl)-2-(4-methylquinolin-2-yl)-1,3-thiazole
CID 114754541
[2-(1-methylimidazol-4-yl)-1,3-thiazol-4-yl]methanamine
CID 126985086

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole?
The IUPAC name of 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole (CID 130598605) is 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole is Cn1cc(-c2nc(CCCl)cs2)nn1.
What is the InChIKey of 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole?
The InChIKey is VTONLDDLAUGCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4S/c1-13-4-7(11-12-13)8-10-6(2-3-9)5-14-8/h4-5H,2-3H2,1H3.
What are the key properties of 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole?
4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole has a molecular weight of 228.71 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 130598605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).