2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide

C16H12BrF2N5OS — CID 42041323

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C16H12BrF2N5OS/c17-12-6-11(18)7-13(19)15(12)20-14(25)9-26-16-21-22-23-24(16)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,25)
InChIKeyYMTKDCOBWPRFAS-UHFFFAOYSA-N
MW440.27 g/mol
LogP3.49
Rot. Bonds6

About 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide

2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide (PubChem CID 42041323) has the molecular formula C16H12BrF2N5OS and a molecular weight of 440.27 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide
PubChem CID42041323
Molecular FormulaC16H12BrF2N5OS
Molecular Weight440.27 g/mol
Exact Mass438.99
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C16H12BrF2N5OS/c17-12-6-11(18)7-13(19)15(12)20-14(25)9-26-16-21-22-23-24(16)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,25)
InChIKeyYMTKDCOBWPRFAS-UHFFFAOYSA-N
XLogP3.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide (CID 42041323) is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide is O=C(CSc1nnnn1Cc1ccccc1)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide?
The InChIKey is YMTKDCOBWPRFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N5OS/c17-12-6-11(18)7-13(19)15(12)20-14(25)9-26-16-21-22-23-24(16)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,25).
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide?
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide has a molecular weight of 440.27 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-bromo-4,6-difluorophenyl)acetamide is sourced from PubChem (CID 42041323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).