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

C12H12N4O — CID 43524599

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCc1nnc(COc2ccc(C#N)cc2)n1C
InChIInChI=1S/C12H12N4O/c1-9-14-15-12(16(9)2)8-17-11-5-3-10(7-13)4-6-11/h3-6H,8H2,1-2H3
InChIKeyUJOTYGIFMNRWEW-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.57
Rot. Bonds3

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (PubChem CID 43524599) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
PubChem CID43524599
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCc1nnc(COc2ccc(C#N)cc2)n1C
InChIInChI=1S/C12H12N4O/c1-9-14-15-12(16(9)2)8-17-11-5-3-10(7-13)4-6-11/h3-6H,8H2,1-2H3
InChIKeyUJOTYGIFMNRWEW-UHFFFAOYSA-N
XLogP1.57
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (CID 43524599) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is Cc1nnc(COc2ccc(C#N)cc2)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The InChIKey is UJOTYGIFMNRWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-9-14-15-12(16(9)2)8-17-11-5-3-10(7-13)4-6-11/h3-6H,8H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 43524599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).