3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C11H12BrN5O — CID 81396785

IUPAC3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESC[C@H](NC(=O)c1nc(N)n[nH]1)c1ccccc1Br
InChIInChI=1S/C11H12BrN5O/c1-6(7-4-2-3-5-8(7)12)14-10(18)9-15-11(13)17-16-9/h2-6H,1H3,(H,14,18)(H3,13,15,16,17)/t6-/m0/s1
InChIKeyXOWIJFJZWPWNOV-LURJTMIESA-N
MW310.16 g/mol
LogP1.64
Rot. Bonds3

About 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 81396785) has the molecular formula C11H12BrN5O and a molecular weight of 310.16 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID81396785
Molecular FormulaC11H12BrN5O
Molecular Weight310.16 g/mol
Exact Mass309.02
IUPAC Name3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESC[C@H](NC(=O)c1nc(N)n[nH]1)c1ccccc1Br
InChIInChI=1S/C11H12BrN5O/c1-6(7-4-2-3-5-8(7)12)14-10(18)9-15-11(13)17-16-9/h2-6H,1H3,(H,14,18)(H3,13,15,16,17)/t6-/m0/s1
InChIKeyXOWIJFJZWPWNOV-LURJTMIESA-N
XLogP1.64
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(1R)-1-(2-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 81380291
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 81359186
3-amino-N-[1-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806480
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
4-amino-N-[(1R)-1-(2-bromophenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 81383381
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-[1-(2-bromophenyl)ethyl]-2-(methylamino)benzamide
CID 60706338
2-amino-4-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]benzamide
CID 81397255
2-amino-N-[1-(2-bromophenyl)ethyl]-5-hydroxybenzamide
CID 107074317
N-[1-(2-bromophenyl)ethyl]-2-chlorobenzamide
CID 42998565
methyl 6-[1-(2-bromophenyl)ethylcarbamoyl]pyridine-2-carboxylate
CID 47044898
5-amino-N-[1-(2-bromophenyl)ethyl]-2-methylbenzamide
CID 61291745

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 81396785) is 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is C[C@H](NC(=O)c1nc(N)n[nH]1)c1ccccc1Br.
What is the InChIKey of 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is XOWIJFJZWPWNOV-LURJTMIESA-N. The full InChI is InChI=1S/C11H12BrN5O/c1-6(7-4-2-3-5-8(7)12)14-10(18)9-15-11(13)17-16-9/h2-6H,1H3,(H,14,18)(H3,13,15,16,17)/t6-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 310.16 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 81396785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).