3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C9H9F3N6 — CID 72844530

IUPAC3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cn1nc(C2CC2)nc1-c1cn[nH]n1
InChIInChI=1S/C9H9F3N6/c10-9(11,12)4-18-8(6-3-13-17-15-6)14-7(16-18)5-1-2-5/h3,5H,1-2,4H2,(H,13,15,17)
InChIKeyJNXDHECZYNFWCY-UHFFFAOYSA-N
MW258.21 g/mol
LogP1.50
Rot. Bonds3

About 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72844530) has the molecular formula C9H9F3N6 and a molecular weight of 258.21 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72844530
Molecular FormulaC9H9F3N6
Molecular Weight258.21 g/mol
Exact Mass258.08
IUPAC Name3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cn1nc(C2CC2)nc1-c1cn[nH]n1
InChIInChI=1S/C9H9F3N6/c10-9(11,12)4-18-8(6-3-13-17-15-6)14-7(16-18)5-1-2-5/h3,5H,1-2,4H2,(H,13,15,17)
InChIKeyJNXDHECZYNFWCY-UHFFFAOYSA-N
XLogP1.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 131892086
3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131913414
3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine
CID 154787222
3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 167802974
3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 167873769
3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 167887048
3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole
CID 18726653
1-Ethyl-3-(2-methyltriazol-4-yl)-1,2,4-triazole
CID 70250351
2-[4-(5-Cyclopropyl-2-methyl-1,2,4-triazol-3-yl)triazol-1-yl]ethanamine
CID 65948557
2-[4-[2-Methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine
CID 65948751
2-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)triazol-1-yl]ethanamine
CID 65949910
5-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazole
CID 72912983

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72844530) is 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is FC(F)(F)Cn1nc(C2CC2)nc1-c1cn[nH]n1.
What is the InChIKey of 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is JNXDHECZYNFWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6/c10-9(11,12)4-18-8(6-3-13-17-15-6)14-7(16-18)5-1-2-5/h3,5H,1-2,4H2,(H,13,15,17).
What are the key properties of 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 258.21 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72844530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).