1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide

C19H14ClF5N4O2 — CID 174370179

IUPAC1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
SMILESCC(Oc1cc(-n2nc(C(N)=O)nc2-c2ccccc2)ccc1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14ClF5N4O2/c1-10(18(21,22)19(23,24)25)31-14-9-12(7-8-13(14)20)29-17(11-5-3-2-4-6-11)27-16(28-29)15(26)30/h2-10H,1H3,(H2,26,30)
InChIKeyRWIBLQAVXWAFRK-UHFFFAOYSA-N
MW460.79 g/mol
LogP4.65
Rot. Bonds6

About 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide

1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 174370179) has the molecular formula C19H14ClF5N4O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID174370179
Molecular FormulaC19H14ClF5N4O2
Molecular Weight460.79 g/mol
Exact Mass460.07
IUPAC Name1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
SMILESCC(Oc1cc(-n2nc(C(N)=O)nc2-c2ccccc2)ccc1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14ClF5N4O2/c1-10(18(21,22)19(23,24)25)31-14-9-12(7-8-13(14)20)29-17(11-5-3-2-4-6-11)27-16(28-29)15(26)30/h2-10H,1H3,(H2,26,30)
InChIKeyRWIBLQAVXWAFRK-UHFFFAOYSA-N
XLogP4.65
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.79
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide (CID 174370179) is 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide is CC(Oc1cc(-n2nc(C(N)=O)nc2-c2ccccc2)ccc1Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is RWIBLQAVXWAFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF5N4O2/c1-10(18(21,22)19(23,24)25)31-14-9-12(7-8-13(14)20)29-17(11-5-3-2-4-6-11)27-16(28-29)15(26)30/h2-10H,1H3,(H2,26,30).
What are the key properties of 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 460.79 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 174370179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).