5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole

C16H8Cl4FN3 — CID 70625814

IUPAC5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole
SMILESFC(=C(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)c1ncn[nH]1
InChIInChI=1S/C16H8Cl4FN3/c17-8-1-3-10(12(19)5-8)14(15(21)16-22-7-23-24-16)11-4-2-9(18)6-13(11)20/h1-7H,(H,22,23,24)
InChIKeySRCWBYBOIGSTPW-UHFFFAOYSA-N
MW403.07 g/mol
LogP6.30
Rot. Bonds3

About 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole

5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole (PubChem CID 70625814) has the molecular formula C16H8Cl4FN3 and a molecular weight of 403.07 g/mol. Its IUPAC name is 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole
PubChem CID70625814
Molecular FormulaC16H8Cl4FN3
Molecular Weight403.07 g/mol
Exact Mass400.95
IUPAC Name5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole
SMILESFC(=C(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)c1ncn[nH]1
InChIInChI=1S/C16H8Cl4FN3/c17-8-1-3-10(12(19)5-8)14(15(21)16-22-7-23-24-16)11-4-2-9(18)6-13(11)20/h1-7H,(H,22,23,24)
InChIKeySRCWBYBOIGSTPW-UHFFFAOYSA-N
XLogP6.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.07
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone
CID 2764826
5-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]-1H-1,2,4-triazole
CID 70151004
2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 88654184
2-chloro-1-(2,4-dichlorophenyl)-2,2-difluoroethanone
CID 130477601
2,4-dichloro-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]benzamide
CID 5348678
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
2-amino-4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 110464948
2-(2-chloro-6-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 65362986
(2,4-dichlorophenyl)-(3,4,5-trifluorophenyl)methanone
CID 63187591
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
(2,4-dichlorophenyl)-pyrimidin-2-ylmethanone
CID 154508101
2,4-dichloro-N-(1H-imidazol-2-yl)benzamide
CID 55027572

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole (CID 70625814) is 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole is FC(=C(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)c1ncn[nH]1.
What is the InChIKey of 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole?
The InChIKey is SRCWBYBOIGSTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4FN3/c17-8-1-3-10(12(19)5-8)14(15(21)16-22-7-23-24-16)11-4-2-9(18)6-13(11)20/h1-7H,(H,22,23,24).
What are the key properties of 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole?
5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole has a molecular weight of 403.07 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(2,4-dichlorophenyl)-1-fluoroethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 70625814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).