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

C8H8F3N5 — CID 142348054

IUPAC3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCc1cnc(-c2n[nH]c(C(F)(F)F)n2)n1C
InChIInChI=1S/C8H8F3N5/c1-4-3-12-6(16(4)2)5-13-7(15-14-5)8(9,10)11/h3H,1-2H3,(H,13,14,15)
InChIKeyRZEMWTAOCUOIQV-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.53
Rot. Bonds1

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

3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 142348054) has the molecular formula C8H8F3N5 and a molecular weight of 231.18 g/mol. Its IUPAC name is 3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID142348054
Molecular FormulaC8H8F3N5
Molecular Weight231.18 g/mol
Exact Mass231.07
IUPAC Name3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCc1cnc(-c2n[nH]c(C(F)(F)F)n2)n1C
InChIInChI=1S/C8H8F3N5/c1-4-3-12-6(16(4)2)5-13-7(15-14-5)8(9,10)11/h3H,1-2H3,(H,13,14,15)
InChIKeyRZEMWTAOCUOIQV-UHFFFAOYSA-N
XLogP1.53
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 142348054) is 3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is Cc1cnc(-c2n[nH]c(C(F)(F)F)n2)n1C.
What is the InChIKey of 3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is RZEMWTAOCUOIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5/c1-4-3-12-6(16(4)2)5-13-7(15-14-5)8(9,10)11/h3H,1-2H3,(H,13,14,15).
What are the key properties of 3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 231.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 142348054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).