2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile

C11H10BrN5 — CID 114881350

IUPAC2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile
SMILESN#Cc1c(Br)cccc1NCCn1ccnn1
InChIInChI=1S/C11H10BrN5/c12-10-2-1-3-11(9(10)8-13)14-4-6-17-7-5-15-16-17/h1-3,5,7,14H,4,6H2
InChIKeyWCXTXADCNIXBBM-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.02
Rot. Bonds4

About 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile

2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile (PubChem CID 114881350) has the molecular formula C11H10BrN5 and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile
PubChem CID114881350
Molecular FormulaC11H10BrN5
Molecular Weight292.14 g/mol
Exact Mass291.01
IUPAC Name2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile
SMILESN#Cc1c(Br)cccc1NCCn1ccnn1
InChIInChI=1S/C11H10BrN5/c12-10-2-1-3-11(9(10)8-13)14-4-6-17-7-5-15-16-17/h1-3,5,7,14H,4,6H2
InChIKeyWCXTXADCNIXBBM-UHFFFAOYSA-N
XLogP2.02
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630
2-bromo-6-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 114881026
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
2-bromo-6-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 114884800
2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
2-bromo-6-(hex-5-ynylamino)benzonitrile
CID 106213520
2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
CID 114880409
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
2-bromo-6-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 114880954
2-bromo-6-(2-phenoxyethylamino)benzonitrile
CID 114880862

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile (CID 114881350) is 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile is N#Cc1c(Br)cccc1NCCn1ccnn1.
What is the InChIKey of 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile?
The InChIKey is WCXTXADCNIXBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5/c12-10-2-1-3-11(9(10)8-13)14-4-6-17-7-5-15-16-17/h1-3,5,7,14H,4,6H2.
What are the key properties of 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile?
2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile has a molecular weight of 292.14 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114881350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).