2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile

C6H5F5N4 — CID 87804687

IUPAC2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile
SMILESCN1N=CN(C(F)(F)C(F)(F)F)C1C#N
InChIInChI=1S/C6H5F5N4/c1-14-4(2-12)15(3-13-14)6(10,11)5(7,8)9/h3-4H,1H3
InChIKeyRQYRARMPLMPHAA-UHFFFAOYSA-N
MW228.12 g/mol
LogP1.18
Rot. Bonds1

About 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile

2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile (PubChem CID 87804687) has the molecular formula C6H5F5N4 and a molecular weight of 228.12 g/mol. Its IUPAC name is 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile
PubChem CID87804687
Molecular FormulaC6H5F5N4
Molecular Weight228.12 g/mol
Exact Mass228.04
IUPAC Name2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile
SMILESCN1N=CN(C(F)(F)C(F)(F)F)C1C#N
InChIInChI=1S/C6H5F5N4/c1-14-4(2-12)15(3-13-14)6(10,11)5(7,8)9/h3-4H,1H3
InChIKeyRQYRARMPLMPHAA-UHFFFAOYSA-N
XLogP1.18
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole
CID 87804485
2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile
CID 87803793
2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87803336
2-methyl-3-(2-methylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87803491
2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
CID 69382653
4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole
CID 69383164
3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69385892
3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 87803525
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130
2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69381608
3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387324
2,4-diethyl-3H-1,2,4-triazole-3-carbonitrile
CID 69388856

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile (CID 87804687) is 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile is CN1N=CN(C(F)(F)C(F)(F)F)C1C#N.
What is the InChIKey of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile?
The InChIKey is RQYRARMPLMPHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N4/c1-14-4(2-12)15(3-13-14)6(10,11)5(7,8)9/h3-4H,1H3.
What are the key properties of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile?
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile has a molecular weight of 228.12 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 87804687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).