N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide

C11H13BrN4OS — CID 54983817

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide
SMILESCN(Cc1csc(Br)c1)C(=O)CCn1ccnn1
InChIInChI=1S/C11H13BrN4OS/c1-15(7-9-6-10(12)18-8-9)11(17)2-4-16-5-3-13-14-16/h3,5-6,8H,2,4,7H2,1H3
InChIKeyVJAXGZPFPXETSP-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.15
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide (PubChem CID 54983817) has the molecular formula C11H13BrN4OS and a molecular weight of 329.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide
PubChem CID54983817
Molecular FormulaC11H13BrN4OS
Molecular Weight329.22 g/mol
Exact Mass328.00
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide
SMILESCN(Cc1csc(Br)c1)C(=O)CCn1ccnn1
InChIInChI=1S/C11H13BrN4OS/c1-15(7-9-6-10(12)18-8-9)11(17)2-4-16-5-3-13-14-16/h3,5-6,8H,2,4,7H2,1H3
InChIKeyVJAXGZPFPXETSP-UHFFFAOYSA-N
XLogP2.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide (CID 54983817) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide is CN(Cc1csc(Br)c1)C(=O)CCn1ccnn1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide?
The InChIKey is VJAXGZPFPXETSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4OS/c1-15(7-9-6-10(12)18-8-9)11(17)2-4-16-5-3-13-14-16/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide has a molecular weight of 329.22 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 54983817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).