1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

C12H9F3N4O2 — CID 82199546

IUPAC1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C(F)(F)F)cc1OC
InChIInChI=1S/C12H9F3N4O2/c1-20-9-4-3-7(5-10(9)21-2)19-11(12(13,14)15)8(6-16)17-18-19/h3-5H,1-2H3
InChIKeyVATMBFUTPUWYQZ-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.17
Rot. Bonds3

About 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 82199546) has the molecular formula C12H9F3N4O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID82199546
Molecular FormulaC12H9F3N4O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Name1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C(F)(F)F)cc1OC
InChIInChI=1S/C12H9F3N4O2/c1-20-9-4-3-7(5-10(9)21-2)19-11(12(13,14)15)8(6-16)17-18-19/h3-5H,1-2H3
InChIKeyVATMBFUTPUWYQZ-UHFFFAOYSA-N
XLogP2.17
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-bis(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole
CID 139062664
1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199678
2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile
CID 85196378
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82198253
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200853
1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
CID 82196675
1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
CID 94937335
1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82197397
2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 177165330
1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole
CID 10947253
1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945015

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (CID 82199546) is 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is COc1ccc(-n2nnc(C#N)c2C(F)(F)F)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is VATMBFUTPUWYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2/c1-20-9-4-3-7(5-10(9)21-2)19-11(12(13,14)15)8(6-16)17-18-19/h3-5H,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 298.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82199546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).