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

C10H6Cl2N4S — CID 80688149

IUPAC2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole
SMILESClCc1sc(-n2nnc3ccccc32)nc1Cl
InChIInChI=1S/C10H6Cl2N4S/c11-5-8-9(12)13-10(17-8)16-7-4-2-1-3-6(7)14-15-16/h1-4H,5H2
InChIKeyGCTXOTUKMHHSRO-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.27
Rot. Bonds2

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

2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole (PubChem CID 80688149) has the molecular formula C10H6Cl2N4S and a molecular weight of 285.16 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole
PubChem CID80688149
Molecular FormulaC10H6Cl2N4S
Molecular Weight285.16 g/mol
Exact Mass283.97
IUPAC Name2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole
SMILESClCc1sc(-n2nnc3ccccc32)nc1Cl
InChIInChI=1S/C10H6Cl2N4S/c11-5-8-9(12)13-10(17-8)16-7-4-2-1-3-6(7)14-15-16/h1-4H,5H2
InChIKeyGCTXOTUKMHHSRO-UHFFFAOYSA-N
XLogP3.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.27
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 2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole (CID 80688149) is 2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole is ClCc1sc(-n2nnc3ccccc32)nc1Cl.
What is the InChIKey of 2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole?
The InChIKey is GCTXOTUKMHHSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4S/c11-5-8-9(12)13-10(17-8)16-7-4-2-1-3-6(7)14-15-16/h1-4H,5H2.
What are the key properties of 2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole?
2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole has a molecular weight of 285.16 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 80688149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).