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

C5H3F3N6 — CID 167802974

IUPAC3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(-c2cn[nH]n2)n[nH]1
InChIInChI=1S/C5H3F3N6/c6-5(7,8)4-10-3(12-13-4)2-1-9-14-11-2/h1H,(H,9,11,14)(H,10,12,13)
InChIKeyXPNIVFZOWZLOPU-UHFFFAOYSA-N
MW204.12 g/mol
LogP0.61
Rot. Bonds1

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

3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 167802974) has the molecular formula C5H3F3N6 and a molecular weight of 204.12 g/mol. Its IUPAC name is 3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID167802974
Molecular FormulaC5H3F3N6
Molecular Weight204.12 g/mol
Exact Mass204.04
IUPAC Name3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(-c2cn[nH]n2)n[nH]1
InChIInChI=1S/C5H3F3N6/c6-5(7,8)4-10-3(12-13-4)2-1-9-14-11-2/h1H,(H,9,11,14)(H,10,12,13)
InChIKeyXPNIVFZOWZLOPU-UHFFFAOYSA-N
XLogP0.61
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.12
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,4-Triazolyl-1,2,3-triazole
CID 18940321
3-(5-Methyl-1,2,4-triazol-3-yl)furazan
CID 129872109
(1,2,4-Triazol-3-yl)furazan
CID 129873290
3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72844530
3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131913414
N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine
CID 136574787
N-(2,2-difluoroethyl)-5-(1,2,5-thiadiazol-3-yl)-1H-1,2,4-triazol-3-amine
CID 138014743
3-(1H-imidazol-5-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 167768585
3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole
CID 167875874
3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole
CID 18726653
5-methyl-3-(2H-triazol-4-yl)-1H-1,2,4-triazole
CID 53884997
3-(1H-1,2,4-triazol-5-yl)-1,2,5-thiadiazole
CID 57048643

Frequently Asked Questions

What is the IUPAC name of 3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 167802974) is 3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1nc(-c2cn[nH]n2)n[nH]1.
What is the InChIKey of 3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is XPNIVFZOWZLOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N6/c6-5(7,8)4-10-3(12-13-4)2-1-9-14-11-2/h1H,(H,9,11,14)(H,10,12,13).
What are the key properties of 3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 204.12 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 167802974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).