5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile

C14H13F3N4O — CID 122477329

IUPAC5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(OCCCC(F)(F)F)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C14H13F3N4O/c1-9-5-10(13-12(8-18)19-21-20-13)7-11(6-9)22-4-2-3-14(15,16)17/h5-7H,2-4H2,1H3,(H,19,20,21)
InChIKeyDMAUVOQMJOJBBX-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.37
Rot. Bonds5

About 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477329) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477329
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(OCCCC(F)(F)F)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C14H13F3N4O/c1-9-5-10(13-12(8-18)19-21-20-13)7-11(6-9)22-4-2-3-14(15,16)17/h5-7H,2-4H2,1H3,(H,19,20,21)
InChIKeyDMAUVOQMJOJBBX-UHFFFAOYSA-N
XLogP3.37
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122477329) is 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile is Cc1cc(OCCCC(F)(F)F)cc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is DMAUVOQMJOJBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c1-9-5-10(13-12(8-18)19-21-20-13)7-11(6-9)22-4-2-3-14(15,16)17/h5-7H,2-4H2,1H3,(H,19,20,21).
What are the key properties of 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 310.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).