3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C13H19F3N6 — CID 131941713

IUPAC3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)Cc1nc(C(C)Cn2cncn2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H19F3N6/c1-9(2)4-11-19-12(22(20-11)6-13(14,15)16)10(3)5-21-8-17-7-18-21/h7-10H,4-6H2,1-3H3
InChIKeyJXGNZMMGEACHEN-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.43
Rot. Bonds6

About 3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131941713) has the molecular formula C13H19F3N6 and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131941713
Molecular FormulaC13H19F3N6
Molecular Weight316.33 g/mol
Exact Mass316.16
IUPAC Name3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)Cc1nc(C(C)Cn2cncn2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H19F3N6/c1-9(2)4-11-19-12(22(20-11)6-13(14,15)16)10(3)5-21-8-17-7-18-21/h7-10H,4-6H2,1-3H3
InChIKeyJXGNZMMGEACHEN-UHFFFAOYSA-N
XLogP2.43
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
[5-(2-Methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381122
[3-(2-Methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384200
[5-(2-Methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87803574
[3-(2-Methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87804046
2-[2-(2,2-Difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine
CID 123996450
1-(2,2-Difluoropropyl)-5-propan-2-yl-1,2,4-triazole
CID 126709480
5-Butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 126712929
3-Propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 157030673
1-(1,1-Difluoropropan-2-yl)-5-propan-2-yl-1,2,4-triazole
CID 157030837

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131941713) is 3-(2-methylpropyl)-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 3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)Cc1nc(C(C)Cn2cncn2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is JXGNZMMGEACHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N6/c1-9(2)4-11-19-12(22(20-11)6-13(14,15)16)10(3)5-21-8-17-7-18-21/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(2-methylpropyl)-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 316.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-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 131941713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).