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

C13H14N4O — CID 103760389

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1nnc(C)n1C
InChIInChI=1S/C13H14N4O/c1-9-4-5-11(7-14)6-12(9)18-8-13-16-15-10(2)17(13)3/h4-6H,8H2,1-3H3
InChIKeyNZTGBPZLQCJLME-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.88
Rot. Bonds3

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile (PubChem CID 103760389) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile
PubChem CID103760389
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1nnc(C)n1C
InChIInChI=1S/C13H14N4O/c1-9-4-5-11(7-14)6-12(9)18-8-13-16-15-10(2)17(13)3/h4-6H,8H2,1-3H3
InChIKeyNZTGBPZLQCJLME-UHFFFAOYSA-N
XLogP1.88
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 43524599
3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile
CID 107663259
3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-4-methylbenzonitrile
CID 107663258
2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 82015149
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
CID 43524963
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 43525011
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline
CID 62019074
3-[(6-chloro-2-pyridinyl)methoxy]-4-methylbenzonitrile
CID 103760415
3-[(3,6-dichloro-2-pyridinyl)methoxy]-4-methylbenzonitrile
CID 104693556
4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile
CID 113256433

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile (CID 103760389) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile?
The InChIKey is NZTGBPZLQCJLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-4-5-11(7-14)6-12(9)18-8-13-16-15-10(2)17(13)3/h4-6H,8H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile is sourced from PubChem (CID 103760389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).