1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone

C14H9BrClN3OS — CID 91689139

IUPAC1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Cl)cc1)n1nnc2cc(Br)ccc21
InChIInChI=1S/C14H9BrClN3OS/c15-9-1-6-13-12(7-9)17-18-19(13)14(20)8-21-11-4-2-10(16)3-5-11/h1-7H,8H2
InChIKeyVGHFGJJIAXPXHK-UHFFFAOYSA-N
MW382.67 g/mol
LogP4.28
Rot. Bonds3

About 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone

1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone (PubChem CID 91689139) has the molecular formula C14H9BrClN3OS and a molecular weight of 382.67 g/mol. Its IUPAC name is 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone
PubChem CID91689139
Molecular FormulaC14H9BrClN3OS
Molecular Weight382.67 g/mol
Exact Mass380.93
IUPAC Name1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Cl)cc1)n1nnc2cc(Br)ccc21
InChIInChI=1S/C14H9BrClN3OS/c15-9-1-6-13-12(7-9)17-18-19(13)14(20)8-21-11-4-2-10(16)3-5-11/h1-7H,8H2
InChIKeyVGHFGJJIAXPXHK-UHFFFAOYSA-N
XLogP4.28
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.67
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone?
The IUPAC name of 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone (CID 91689139) is 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone?
The canonical SMILES for 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone is O=C(CSc1ccc(Cl)cc1)n1nnc2cc(Br)ccc21.
What is the InChIKey of 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone?
The InChIKey is VGHFGJJIAXPXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3OS/c15-9-1-6-13-12(7-9)17-18-19(13)14(20)8-21-11-4-2-10(16)3-5-11/h1-7H,8H2.
What are the key properties of 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone?
1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone has a molecular weight of 382.67 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromobenzotriazol-1-yl)-2-(4-chlorophenyl)sulfanylethanone is sourced from PubChem (CID 91689139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).