4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole

C4ClF6N3 — CID 146620554

IUPAC4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)c1nnc(C(F)(F)F)n1Cl
InChIInChI=1S/C4ClF6N3/c5-14-1(3(6,7)8)12-13-2(14)4(9,10)11
InChIKeyPWUDHWKXSNAUFX-UHFFFAOYSA-N
MW239.51 g/mol
LogP2.32
Rot. Bonds

About 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole

4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole (PubChem CID 146620554) has the molecular formula C4ClF6N3 and a molecular weight of 239.51 g/mol. Its IUPAC name is 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole
PubChem CID146620554
Molecular FormulaC4ClF6N3
Molecular Weight239.51 g/mol
Exact Mass238.97
IUPAC Name4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)c1nnc(C(F)(F)F)n1Cl
InChIInChI=1S/C4ClF6N3/c5-14-1(3(6,7)8)12-13-2(14)4(9,10)11
InChIKeyPWUDHWKXSNAUFX-UHFFFAOYSA-N
XLogP2.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole (CID 146620554) is 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole is FC(F)(F)c1nnc(C(F)(F)F)n1Cl.
What is the InChIKey of 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The InChIKey is PWUDHWKXSNAUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4ClF6N3/c5-14-1(3(6,7)8)12-13-2(14)4(9,10)11.
What are the key properties of 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole?
4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole has a molecular weight of 239.51 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 146620554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).