1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile

C8H9F3N4O — CID 61341904

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCCOCC(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O/c9-8(10,11)5-16-3-1-2-15-6-13-7(4-12)14-15/h6H,1-3,5H2
InChIKeyVRVSTMDOSATIAL-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.12
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile

1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 61341904) has the molecular formula C8H9F3N4O and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile
PubChem CID61341904
Molecular FormulaC8H9F3N4O
Molecular Weight234.18 g/mol
Exact Mass234.07
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCCOCC(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O/c9-8(10,11)5-16-3-1-2-15-6-13-7(4-12)14-15/h6H,1-3,5H2
InChIKeyVRVSTMDOSATIAL-UHFFFAOYSA-N
XLogP1.12
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile (CID 61341904) is 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CCCOCC(F)(F)F)n1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is VRVSTMDOSATIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O/c9-8(10,11)5-16-3-1-2-15-6-13-7(4-12)14-15/h6H,1-3,5H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile?
1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 234.18 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 61341904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).