N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide

C13H16BrN5O — CID 94477234

IUPACN-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide
SMILESC[C@@H](CCc1ccc(Br)cc1)NC(=O)Cn1cnnn1
InChIInChI=1S/C13H16BrN5O/c1-10(2-3-11-4-6-12(14)7-5-11)16-13(20)8-19-9-15-17-18-19/h4-7,9-10H,2-3,8H2,1H3,(H,16,20)/t10-/m0/s1
InChIKeyUQVZJVICJLVNMH-JTQLQIEISA-N
MW338.21 g/mol
LogP1.57
Rot. Bonds6

About N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide

N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide (PubChem CID 94477234) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide
PubChem CID94477234
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC NameN-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide
SMILESC[C@@H](CCc1ccc(Br)cc1)NC(=O)Cn1cnnn1
InChIInChI=1S/C13H16BrN5O/c1-10(2-3-11-4-6-12(14)7-5-11)16-13(20)8-19-9-15-17-18-19/h4-7,9-10H,2-3,8H2,1H3,(H,16,20)/t10-/m0/s1
InChIKeyUQVZJVICJLVNMH-JTQLQIEISA-N
XLogP1.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide?
The IUPAC name of N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide (CID 94477234) is N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide is C[C@@H](CCc1ccc(Br)cc1)NC(=O)Cn1cnnn1.
What is the InChIKey of N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide?
The InChIKey is UQVZJVICJLVNMH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-10(2-3-11-4-6-12(14)7-5-11)16-13(20)8-19-9-15-17-18-19/h4-7,9-10H,2-3,8H2,1H3,(H,16,20)/t10-/m0/s1.
What are the key properties of N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide?
N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 338.21 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(4-bromophenyl)butan-2-yl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 94477234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).