4-methoxy-3-(triazol-1-ylmethyl)benzonitrile

C11H10N4O — CID 91649200

IUPAC4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
SMILESCOc1ccc(C#N)cc1Cn1ccnn1
InChIInChI=1S/C11H10N4O/c1-16-11-3-2-9(7-12)6-10(11)8-15-5-4-13-14-15/h2-6H,8H2,1H3
InChIKeyKUVTZZHTZCEOFH-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.21
Rot. Bonds3

About 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile

4-methoxy-3-(triazol-1-ylmethyl)benzonitrile (PubChem CID 91649200) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
PubChem CID91649200
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
SMILESCOc1ccc(C#N)cc1Cn1ccnn1
InChIInChI=1S/C11H10N4O/c1-16-11-3-2-9(7-12)6-10(11)8-15-5-4-13-14-15/h2-6H,8H2,1H3
InChIKeyKUVTZZHTZCEOFH-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
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3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
CID 104714651
4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
CID 115749596
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
CID 75399254
3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile
CID 103893874
4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
CID 102681593

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile (CID 91649200) is 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile is COc1ccc(C#N)cc1Cn1ccnn1.
What is the InChIKey of 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile?
The InChIKey is KUVTZZHTZCEOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-16-11-3-2-9(7-12)6-10(11)8-15-5-4-13-14-15/h2-6H,8H2,1H3.
What are the key properties of 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile?
4-methoxy-3-(triazol-1-ylmethyl)benzonitrile has a molecular weight of 214.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 91649200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).