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

C8H12F5N3 — CID 87804485

IUPAC2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)C1N(C)N=CN1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5N3/c1-5(2)6-15(3)14-4-16(6)8(12,13)7(9,10)11/h4-6H,1-3H3
InChIKeyUMJDNRKEPXMNQH-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.31
Rot. Bonds2

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

2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole (PubChem CID 87804485) has the molecular formula C8H12F5N3 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole
PubChem CID87804485
Molecular FormulaC8H12F5N3
Molecular Weight245.20 g/mol
Exact Mass245.10
IUPAC Name2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)C1N(C)N=CN1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5N3/c1-5(2)6-15(3)14-4-16(6)8(12,13)7(9,10)11/h4-6H,1-3H3
InChIKeyUMJDNRKEPXMNQH-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-3-(2-methylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87803491
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile
CID 87804687
2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87803336
3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 87803525
3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69385892
4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole
CID 69383164
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130
3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69404445
5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole
CID 87804346
2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69381608
4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole
CID 69384499
4-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-2-propyl-3H-1,2,4-triazole
CID 69381848

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole (CID 87804485) is 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole is CC(C)C1N(C)N=CN1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is UMJDNRKEPXMNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5N3/c1-5(2)6-15(3)14-4-16(6)8(12,13)7(9,10)11/h4-6H,1-3H3.
What are the key properties of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole?
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 245.20 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 87804485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).