5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C9H11F3N6 — CID 131932062

IUPAC5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(Cn1cncn1)c1ncnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N6/c1-7(2-17-6-13-4-15-17)8-14-5-16-18(8)3-9(10,11)12/h4-7H,2-3H2,1H3
InChIKeyPPSIGMKWTIXJQN-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.24
Rot. Bonds4

About 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131932062) has the molecular formula C9H11F3N6 and a molecular weight of 260.22 g/mol. Its IUPAC name is 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131932062
Molecular FormulaC9H11F3N6
Molecular Weight260.22 g/mol
Exact Mass260.10
IUPAC Name5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(Cn1cncn1)c1ncnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N6/c1-7(2-17-6-13-4-15-17)8-14-5-16-18(8)3-9(10,11)12/h4-7H,2-3H2,1H3
InChIKeyPPSIGMKWTIXJQN-UHFFFAOYSA-N
XLogP1.24
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole with MolForge

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Related Compounds

1-butyl-3-cyclopropyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
CID 72917669
3-Ethyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131931768
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
3-Methyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355367
[5-(2-Methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381122
(5-Fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381856
[5-Propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382626
[3-Propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384019
[3-(2-Methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384200
[3-(1,1,2,2,2-Pentafluoroethyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87803760
[5-(1,1,2,2,2-Pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87804682
1-(2-Fluoroethyl)-3-propan-2-yl-1,2,4-triazole
CID 118462858

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131932062) is 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(Cn1cncn1)c1ncnn1CC(F)(F)F.
What is the InChIKey of 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is PPSIGMKWTIXJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6/c1-7(2-17-6-13-4-15-17)8-14-5-16-18(8)3-9(10,11)12/h4-7H,2-3H2,1H3.
What are the key properties of 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 260.22 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 131932062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).