3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole

C8H12F5N3 — CID 87803525

IUPAC3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(F)(F)C(F)(F)F)C1C
InChIInChI=1S/C8H12F5N3/c1-5(2)16-6(3)15(4-14-16)8(12,13)7(9,10)11/h4-6H,1-3H3
InChIKeyVDVWTGIGJZKZOZ-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.46
Rot. Bonds2

About 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole

3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole (PubChem CID 87803525) has the molecular formula C8H12F5N3 and a molecular weight of 245.20 g/mol. Its IUPAC name is 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
PubChem CID87803525
Molecular FormulaC8H12F5N3
Molecular Weight245.20 g/mol
Exact Mass245.10
IUPAC Name3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(F)(F)C(F)(F)F)C1C
InChIInChI=1S/C8H12F5N3/c1-5(2)16-6(3)15(4-14-16)8(12,13)7(9,10)11/h4-6H,1-3H3
InChIKeyVDVWTGIGJZKZOZ-UHFFFAOYSA-N
XLogP2.46
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole
CID 87804485
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130
2-methyl-3-(2-methylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87803491
4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 87805106
2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole
CID 87804928
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile
CID 87804687
4-nitro-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383652
4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole
CID 69384499
2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87803336
3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381761
2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile
CID 87805016
5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole
CID 87804346

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole (CID 87803525) is 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole is CC(C)N1N=CN(C(F)(F)C(F)(F)F)C1C.
What is the InChIKey of 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is VDVWTGIGJZKZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5N3/c1-5(2)16-6(3)15(4-14-16)8(12,13)7(9,10)11/h4-6H,1-3H3.
What are the key properties of 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 245.20 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 87803525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).