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

C7H9ClF5N3 — CID 87805106

IUPAC4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(Cl)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9ClF5N3/c1-4(2)16-5(15(8)3-14-16)6(9,10)7(11,12)13/h3-5H,1-2H3
InChIKeyZIYRAIDWZPWWGM-UHFFFAOYSA-N
MW265.61 g/mol
LogP2.63
Rot. Bonds2

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

4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole (PubChem CID 87805106) has the molecular formula C7H9ClF5N3 and a molecular weight of 265.61 g/mol. Its IUPAC name is 4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
PubChem CID87805106
Molecular FormulaC7H9ClF5N3
Molecular Weight265.61 g/mol
Exact Mass265.04
IUPAC Name4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(Cl)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9ClF5N3/c1-4(2)16-5(15(8)3-14-16)6(9,10)7(11,12)13/h3-5H,1-2H3
InChIKeyZIYRAIDWZPWWGM-UHFFFAOYSA-N
XLogP2.63
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.61
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole
CID 87804928
3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 87803525
4-nitro-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383652
4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69385667
4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 69383838
2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87805897
4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
CID 87804078
4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole
CID 69384499
3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381761
4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
CID 87805389
2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87804644
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole (CID 87805106) is 4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole is CC(C)N1N=CN(Cl)C1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is ZIYRAIDWZPWWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF5N3/c1-4(2)16-5(15(8)3-14-16)6(9,10)7(11,12)13/h3-5H,1-2H3.
What are the key properties of 4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 265.61 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 87805106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).