2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole

C17H13ClN4S — CID 15940782

IUPAC2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole
SMILESCn1nnc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc21
InChIInChI=1S/C17H13ClN4S/c1-22-15-10-12(4-7-14(15)20-21-22)16(17-19-8-9-23-17)11-2-5-13(18)6-3-11/h2-10,16H,1H3
InChIKeyFWVBWBQWSSVDGR-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.26
Rot. Bonds3

About 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole

2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole (PubChem CID 15940782) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole
PubChem CID15940782
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole
SMILESCn1nnc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc21
InChIInChI=1S/C17H13ClN4S/c1-22-15-10-12(4-7-14(15)20-21-22)16(17-19-8-9-23-17)11-2-5-13(18)6-3-11/h2-10,16H,1H3
InChIKeyFWVBWBQWSSVDGR-UHFFFAOYSA-N
XLogP4.26
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole (CID 15940782) is 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole is Cn1nnc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc21.
What is the InChIKey of 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole?
The InChIKey is FWVBWBQWSSVDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c1-22-15-10-12(4-7-14(15)20-21-22)16(17-19-8-9-23-17)11-2-5-13(18)6-3-11/h2-10,16H,1H3.
What are the key properties of 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole?
2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole has a molecular weight of 340.84 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 15940782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).