2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile

C11H10BrN5 — CID 106283074

IUPAC2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(Br)c1C#N)c1ncn[nH]1
InChIInChI=1S/C11H10BrN5/c1-7(11-14-6-15-17-11)16-10-4-2-3-9(12)8(10)5-13/h2-4,6-7,16H,1H3,(H,14,15,17)
InChIKeyXZHCWDQFKMFFFM-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.61
Rot. Bonds3

About 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile

2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile (PubChem CID 106283074) has the molecular formula C11H10BrN5 and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
PubChem CID106283074
Molecular FormulaC11H10BrN5
Molecular Weight292.14 g/mol
Exact Mass291.01
IUPAC Name2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(Br)c1C#N)c1ncn[nH]1
InChIInChI=1S/C11H10BrN5/c1-7(11-14-6-15-17-11)16-10-4-2-3-9(12)8(10)5-13/h2-4,6-7,16H,1H3,(H,14,15,17)
InChIKeyXZHCWDQFKMFFFM-UHFFFAOYSA-N
XLogP2.61
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
CID 114168086
2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile
CID 114880605
2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
CID 106281231
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 114881397
2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 114168096
2-amino-3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 106281269
2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile
CID 114881173
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
3-bromo-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106282907
2-bromo-6-(1-cyclobutylethylamino)benzonitrile
CID 114881422
3-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106282806
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile (CID 106283074) is 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile is CC(Nc1cccc(Br)c1C#N)c1ncn[nH]1.
What is the InChIKey of 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile?
The InChIKey is XZHCWDQFKMFFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5/c1-7(11-14-6-15-17-11)16-10-4-2-3-9(12)8(10)5-13/h2-4,6-7,16H,1H3,(H,14,15,17).
What are the key properties of 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile?
2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile has a molecular weight of 292.14 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106283074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).