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

C11H10N4O — CID 65416219

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCn1ncnc1COc1ccccc1C#N
InChIInChI=1S/C11H10N4O/c1-15-11(13-8-14-15)7-16-10-5-3-2-4-9(10)6-12/h2-5,8H,7H2,1H3
InChIKeyHKQLCPGTMFKNTG-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.27
Rot. Bonds3

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

2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (PubChem CID 65416219) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
PubChem CID65416219
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCn1ncnc1COc1ccccc1C#N
InChIInChI=1S/C11H10N4O/c1-15-11(13-8-14-15)7-16-10-5-3-2-4-9(10)6-12/h2-5,8H,7H2,1H3
InChIKeyHKQLCPGTMFKNTG-UHFFFAOYSA-N
XLogP1.27
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (CID 65416219) is 2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is Cn1ncnc1COc1ccccc1C#N.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The InChIKey is HKQLCPGTMFKNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-15-11(13-8-14-15)7-16-10-5-3-2-4-9(10)6-12/h2-5,8H,7H2,1H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile has a molecular weight of 214.23 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 65416219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).