2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide

C17H23BrN6 — CID 86633826

IUPAC2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide
SMILESCC(C)(C#N)c1cc(C[NH+]2CN(N)C=N2)cc(C(C)(C)C#N)c1.[Br-]
InChIInChI=1S/C17H22N6.BrH/c1-16(2,9-18)14-5-13(8-23-12-22(20)11-21-23)6-15(7-14)17(3,4)10-19;/h5-7,11H,8,12,20H2,1-4H3;1H
InChIKeyHOOCNZFFYUBLMK-UHFFFAOYSA-N
MW391.32 g/mol
LogP-2.23
Rot. Bonds4

About 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide

2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide (PubChem CID 86633826) has the molecular formula C17H23BrN6 and a molecular weight of 391.32 g/mol. Its IUPAC name is 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide.

Molecular Properties

Compound Name2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide
PubChem CID86633826
Molecular FormulaC17H23BrN6
Molecular Weight391.32 g/mol
Exact Mass390.12
IUPAC Name2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide
SMILESCC(C)(C#N)c1cc(C[NH+]2CN(N)C=N2)cc(C(C)(C)C#N)c1.[Br-]
InChIInChI=1S/C17H22N6.BrH/c1-16(2,9-18)14-5-13(8-23-12-22(20)11-21-23)6-15(7-14)17(3,4)10-19;/h5-7,11H,8,12,20H2,1-4H3;1H
InChIKeyHOOCNZFFYUBLMK-UHFFFAOYSA-N
XLogP-2.23
TPSA93.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide?
The IUPAC name of 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide (CID 86633826) is 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide.
What is the SMILES notation for 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide?
The canonical SMILES for 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide is CC(C)(C#N)c1cc(C[NH+]2CN(N)C=N2)cc(C(C)(C)C#N)c1.[Br-].
What is the InChIKey of 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide?
The InChIKey is HOOCNZFFYUBLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6.BrH/c1-16(2,9-18)14-5-13(8-23-12-22(20)11-21-23)6-15(7-14)17(3,4)10-19;/h5-7,11H,8,12,20H2,1-4H3;1H.
What are the key properties of 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide?
2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide has a molecular weight of 391.32 g/mol, XLogP of -2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)methyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide is sourced from PubChem (CID 86633826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).