2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

C11H14ClN5OS — CID 80688622

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1cnc(CCNC(=O)Cc2nc(CCl)cs2)n1
InChIInChI=1S/C11H14ClN5OS/c1-17-7-14-9(16-17)2-3-13-10(18)4-11-15-8(5-12)6-19-11/h6-7H,2-5H2,1H3,(H,13,18)
InChIKeyKMDSANLXKKRUDZ-UHFFFAOYSA-N
MW299.79 g/mol
LogP0.91
Rot. Bonds6

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 80688622) has the molecular formula C11H14ClN5OS and a molecular weight of 299.79 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID80688622
Molecular FormulaC11H14ClN5OS
Molecular Weight299.79 g/mol
Exact Mass299.06
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1cnc(CCNC(=O)Cc2nc(CCl)cs2)n1
InChIInChI=1S/C11H14ClN5OS/c1-17-7-14-9(16-17)2-3-13-10(18)4-11-15-8(5-12)6-19-11/h6-7H,2-5H2,1H3,(H,13,18)
InChIKeyKMDSANLXKKRUDZ-UHFFFAOYSA-N
XLogP0.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide 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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106106049
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-thiomorpholin-4-ylethyl)acetamide
CID 106326607
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide
CID 114131593
2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide
CID 80689665
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 63294452
2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80680888
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
2-(2-aminoethyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 80682880
2-(5-amino-2-pyridinyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 107339282
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80683065
3-amino-3-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80682439

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (CID 80688622) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is Cn1cnc(CCNC(=O)Cc2nc(CCl)cs2)n1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is KMDSANLXKKRUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5OS/c1-17-7-14-9(16-17)2-3-13-10(18)4-11-15-8(5-12)6-19-11/h6-7H,2-5H2,1H3,(H,13,18).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 299.79 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 80688622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).