4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

C11H9ClN4S2 — CID 62401570

IUPAC4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESClCc1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C11H9ClN4S2/c12-3-9-4-16(15-14-9)5-10-7-18-11(13-10)8-1-2-17-6-8/h1-2,4,6-7H,3,5H2
InChIKeyQPRLBGKRADCCBJ-UHFFFAOYSA-N
MW296.81 g/mol
LogP3.25
Rot. Bonds4

About 4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 62401570) has the molecular formula C11H9ClN4S2 and a molecular weight of 296.81 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
PubChem CID62401570
Molecular FormulaC11H9ClN4S2
Molecular Weight296.81 g/mol
Exact Mass296.00
IUPAC Name4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESClCc1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C11H9ClN4S2/c12-3-9-4-16(15-14-9)5-10-7-18-11(13-10)8-1-2-17-6-8/h1-2,4,6-7H,3,5H2
InChIKeyQPRLBGKRADCCBJ-UHFFFAOYSA-N
XLogP3.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.81
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (CID 62401570) is 4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is ClCc1cn(Cc2csc(-c3ccsc3)n2)nn1.
What is the InChIKey of 4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The InChIKey is QPRLBGKRADCCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S2/c12-3-9-4-16(15-14-9)5-10-7-18-11(13-10)8-1-2-17-6-8/h1-2,4,6-7H,3,5H2.
What are the key properties of 4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 296.81 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 62401570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).