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

C11H10BrN5 — CID 114168086

IUPAC3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Br)c1ncn[nH]1
InChIInChI=1S/C11H10BrN5/c1-7(11-14-6-15-17-11)16-10-3-2-8(5-13)4-9(10)12/h2-4,6-7,16H,1H3,(H,14,15,17)
InChIKeyBERHNXSHSBLTNY-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.61
Rot. Bonds3

About 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile

3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile (PubChem CID 114168086) has the molecular formula C11H10BrN5 and a molecular weight of 292.14 g/mol. Its IUPAC name is 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
PubChem CID114168086
Molecular FormulaC11H10BrN5
Molecular Weight292.14 g/mol
Exact Mass291.01
IUPAC Name3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Br)c1ncn[nH]1
InChIInChI=1S/C11H10BrN5/c1-7(11-14-6-15-17-11)16-10-3-2-8(5-13)4-9(10)12/h2-4,6-7,16H,1H3,(H,14,15,17)
InChIKeyBERHNXSHSBLTNY-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

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3-bromo-4-(1-cyanopropylamino)benzonitrile
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3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
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3-bromo-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
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3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 65192078
3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
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3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 43722663

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile (CID 114168086) is 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)cc1Br)c1ncn[nH]1.
What is the InChIKey of 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile?
The InChIKey is BERHNXSHSBLTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5/c1-7(11-14-6-15-17-11)16-10-3-2-8(5-13)4-9(10)12/h2-4,6-7,16H,1H3,(H,14,15,17).
What are the key properties of 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile?
3-bromo-4-[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 3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114168086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).