1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole

C18H11Cl2F3N4O2 — CID 89308803

IUPAC1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(-c2ccc(/C=C/C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H11Cl2F3N4O2/c19-13-7-12(8-14(20)9-13)16(18(21,22)23)6-3-11-1-4-15(5-2-11)26-10-24-17(25-26)27(28)29/h1-10,16H/b6-3+
InChIKeyBQBFCODHOMVYNC-ZZXKWVIFSA-N
MW443.21 g/mol
LogP5.84
Rot. Bonds5

About 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole

1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole (PubChem CID 89308803) has the molecular formula C18H11Cl2F3N4O2 and a molecular weight of 443.21 g/mol. Its IUPAC name is 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole
PubChem CID89308803
Molecular FormulaC18H11Cl2F3N4O2
Molecular Weight443.21 g/mol
Exact Mass442.02
IUPAC Name1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(-c2ccc(/C=C/C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H11Cl2F3N4O2/c19-13-7-12(8-14(20)9-13)16(18(21,22)23)6-3-11-1-4-15(5-2-11)26-10-24-17(25-26)27(28)29/h1-10,16H/b6-3+
InChIKeyBQBFCODHOMVYNC-ZZXKWVIFSA-N
XLogP5.84
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.21
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole (CID 89308803) is 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(-c2ccc(/C=C/C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole?
The InChIKey is BQBFCODHOMVYNC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H11Cl2F3N4O2/c19-13-7-12(8-14(20)9-13)16(18(21,22)23)6-3-11-1-4-15(5-2-11)26-10-24-17(25-26)27(28)29/h1-10,16H/b6-3+.
What are the key properties of 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole?
1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole has a molecular weight of 443.21 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 89308803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).