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

C9H10F3N5 — CID 159886800

IUPAC3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)n1ccnc1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N5/c1-5(2)17-4-3-13-7(17)6-14-8(16-15-6)9(10,11)12/h3-5H,1-2H3,(H,14,15,16)
InChIKeyASRDHZNRIFIMEQ-UHFFFAOYSA-N
MW245.21 g/mol
LogP2.27
Rot. Bonds2

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

3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 159886800) has the molecular formula C9H10F3N5 and a molecular weight of 245.21 g/mol. Its IUPAC name is 3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID159886800
Molecular FormulaC9H10F3N5
Molecular Weight245.21 g/mol
Exact Mass245.09
IUPAC Name3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)n1ccnc1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N5/c1-5(2)17-4-3-13-7(17)6-14-8(16-15-6)9(10,11)12/h3-5H,1-2H3,(H,14,15,16)
InChIKeyASRDHZNRIFIMEQ-UHFFFAOYSA-N
XLogP2.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Ethyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]tetrazole
CID 71879432
3-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 72848835
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-5-ethyltetrazole
CID 84586024
N-[(5-ethyl-1H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine
CID 91840171
1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)piperazine
CID 118772218
N-methyl-1-(1-methylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]methanamine
CID 132383770
(1S)-N-methyl-1-(1-methyltetrazol-5-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]ethanamine
CID 164630149
2-ethyl-3-methyl-1H-imidazol-3-ium;5-(1,1,2,2,2-pentafluoroethyl)-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
CID 141627297
2-ethyl-3-methyl-1H-imidazol-3-ium;5-(trifluoromethyl)-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
CID 141627303
3-(1,5-dimethylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 142348054
5-[(3-methylimidazol-3-ium-1-yl)methyl]-2H-tetrazole chloride
CID 139181550
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 17419923

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 159886800) is 3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is CC(C)n1ccnc1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is ASRDHZNRIFIMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5/c1-5(2)17-4-3-13-7(17)6-14-8(16-15-6)9(10,11)12/h3-5H,1-2H3,(H,14,15,16).
What are the key properties of 3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 245.21 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 159886800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).