2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile

C7H9F3N4 — CID 69382653

IUPAC2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
SMILESCCCN1N=CN(C(F)(F)F)C1C#N
InChIInChI=1S/C7H9F3N4/c1-2-3-14-6(4-11)13(5-12-14)7(8,9)10/h5-6H,2-3H2,1H3
InChIKeyDDMUSOZKCNSXDT-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.33
Rot. Bonds2

About 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile

2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile (PubChem CID 69382653) has the molecular formula C7H9F3N4 and a molecular weight of 206.17 g/mol. Its IUPAC name is 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
PubChem CID69382653
Molecular FormulaC7H9F3N4
Molecular Weight206.17 g/mol
Exact Mass206.08
IUPAC Name2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
SMILESCCCN1N=CN(C(F)(F)F)C1C#N
InChIInChI=1S/C7H9F3N4/c1-2-3-14-6(4-11)13(5-12-14)7(8,9)10/h5-6H,2-3H2,1H3
InChIKeyDDMUSOZKCNSXDT-UHFFFAOYSA-N
XLogP1.33
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
CID 87805389
2,4-diethyl-3H-1,2,4-triazole-3-carbonitrile
CID 69388856
4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87803438
3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804185
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381611
4-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-2-propyl-3H-1,2,4-triazole
CID 69381848
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69382257

Frequently Asked Questions

What is the IUPAC name of 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile (CID 69382653) is 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile is CCCN1N=CN(C(F)(F)F)C1C#N.
What is the InChIKey of 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile?
The InChIKey is DDMUSOZKCNSXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4/c1-2-3-14-6(4-11)13(5-12-14)7(8,9)10/h5-6H,2-3H2,1H3.
What are the key properties of 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile?
2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile has a molecular weight of 206.17 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 69382653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).