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

C17H21BrN6 — CID 159813952

IUPAC2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide
SMILES[Br-].[C-]#[N+]C(C)(C)c1cc(Cn2c[n+](N)cn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H21N6.BrH/c1-16(2,10-18)14-6-13(9-23-12-22(19)11-21-23)7-15(8-14)17(3,4)20-5;/h6-8,11-12H,9,19H2,1-4H3;1H/q+1;/p-1
InChIKeyFIFVAKWTYJSIOM-UHFFFAOYSA-M
MW389.30 g/mol
LogP-1.11
Rot. Bonds4

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

2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide (PubChem CID 159813952) has the molecular formula C17H21BrN6 and a molecular weight of 389.30 g/mol. Its IUPAC name is 2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide.

Molecular Properties

Compound Name2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide
PubChem CID159813952
Molecular FormulaC17H21BrN6
Molecular Weight389.30 g/mol
Exact Mass388.10
IUPAC Name2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide
SMILES[Br-].[C-]#[N+]C(C)(C)c1cc(Cn2c[n+](N)cn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H21N6.BrH/c1-16(2,10-18)14-6-13(9-23-12-22(19)11-21-23)7-15(8-14)17(3,4)20-5;/h6-8,11-12H,9,19H2,1-4H3;1H/q+1;/p-1
InChIKeyFIFVAKWTYJSIOM-UHFFFAOYSA-M
XLogP-1.11
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
CID 123133827
calcium 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 11588025
2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 19349416
2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 54249399
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049
[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate
CID 122191592
2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile
CID 143758636
N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 67465949
N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide
CID 143539232
2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
CID 54144613
N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane
CID 143539231
2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
CID 175009338

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide?
The IUPAC name of 2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide (CID 159813952) is 2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide.
What is the SMILES notation for 2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide?
The canonical SMILES for 2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide is [Br-].[C-]#[N+]C(C)(C)c1cc(Cn2c[n+](N)cn2)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide?
The InChIKey is FIFVAKWTYJSIOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N6.BrH/c1-16(2,10-18)14-6-13(9-23-12-22(19)11-21-23)7-15(8-14)17(3,4)20-5;/h6-8,11-12H,9,19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide?
2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide has a molecular weight of 389.30 g/mol, XLogP of -1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]-5-(2-isocyanopropan-2-yl)phenyl]-2-methylpropanenitrile bromide is sourced from PubChem (CID 159813952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).