N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide

C17H15BrFN5OS — CID 24500455

IUPACN-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnnn2-c2cccc(F)c2)c(Br)c1
InChIInChI=1S/C17H15BrFN5OS/c1-10-6-7-15(14(18)8-10)20-16(25)11(2)26-17-21-22-23-24(17)13-5-3-4-12(19)9-13/h3-9,11H,1-2H3,(H,20,25)
InChIKeyITWCNZLVRCIXJR-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.99
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide

N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 24500455) has the molecular formula C17H15BrFN5OS and a molecular weight of 436.31 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID24500455
Molecular FormulaC17H15BrFN5OS
Molecular Weight436.31 g/mol
Exact Mass435.02
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnnn2-c2cccc(F)c2)c(Br)c1
InChIInChI=1S/C17H15BrFN5OS/c1-10-6-7-15(14(18)8-10)20-16(25)11(2)26-17-21-22-23-24(17)13-5-3-4-12(19)9-13/h3-9,11H,1-2H3,(H,20,25)
InChIKeyITWCNZLVRCIXJR-UHFFFAOYSA-N
XLogP3.99
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide (CID 24500455) is N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1ccc(NC(=O)C(C)Sc2nnnn2-c2cccc(F)c2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is ITWCNZLVRCIXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5OS/c1-10-6-7-15(14(18)8-10)20-16(25)11(2)26-17-21-22-23-24(17)13-5-3-4-12(19)9-13/h3-9,11H,1-2H3,(H,20,25).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 436.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 24500455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).