2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile

C12H13N5O — CID 82015149

IUPAC2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCc1nnc(COc2ccc(N)c(C#N)c2)n1C
InChIInChI=1S/C12H13N5O/c1-8-15-16-12(17(8)2)7-18-10-3-4-11(14)9(5-10)6-13/h3-5H,7,14H2,1-2H3
InChIKeyQWBHDDKTKNHTET-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.16
Rot. Bonds3

About 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile

2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (PubChem CID 82015149) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
PubChem CID82015149
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCc1nnc(COc2ccc(N)c(C#N)c2)n1C
InChIInChI=1S/C12H13N5O/c1-8-15-16-12(17(8)2)7-18-10-3-4-11(14)9(5-10)6-13/h3-5H,7,14H2,1-2H3
InChIKeyQWBHDDKTKNHTET-UHFFFAOYSA-N
XLogP1.16
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (CID 82015149) is 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is Cc1nnc(COc2ccc(N)c(C#N)c2)n1C.
What is the InChIKey of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The InChIKey is QWBHDDKTKNHTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-8-15-16-12(17(8)2)7-18-10-3-4-11(14)9(5-10)6-13/h3-5H,7,14H2,1-2H3.
What are the key properties of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 82015149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).