2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole

C25H22F2N4OS — CID 3429767

IUPAC2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole
SMILESFC(F)Oc1ccccc1C=C(c1nc(-c2ccccc2)cs1)c1nnc2n1CCCCC2
InChIInChI=1S/C25H22F2N4OS/c26-25(27)32-21-12-7-6-11-18(21)15-19(23-30-29-22-13-5-2-8-14-31(22)23)24-28-20(16-33-24)17-9-3-1-4-10-17/h1,3-4,6-7,9-12,15-16,25H,2,5,8,13-14H2
InChIKeyLDJHSWAGAOZCIU-UHFFFAOYSA-N
MW464.54 g/mol
LogP6.32
Rot. Bonds6

About 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole

2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole (PubChem CID 3429767) has the molecular formula C25H22F2N4OS and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole
PubChem CID3429767
Molecular FormulaC25H22F2N4OS
Molecular Weight464.54 g/mol
Exact Mass464.15
IUPAC Name2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole
SMILESFC(F)Oc1ccccc1C=C(c1nc(-c2ccccc2)cs1)c1nnc2n1CCCCC2
InChIInChI=1S/C25H22F2N4OS/c26-25(27)32-21-12-7-6-11-18(21)15-19(23-30-29-22-13-5-2-8-14-31(22)23)24-28-20(16-33-24)17-9-3-1-4-10-17/h1,3-4,6-7,9-12,15-16,25H,2,5,8,13-14H2
InChIKeyLDJHSWAGAOZCIU-UHFFFAOYSA-N
XLogP6.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole with MolForge

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Related Compounds

2-[5-(2-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 654599
4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2374066
4-(4-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2354223
4-[[5-(2-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 2526869
2-(4-Chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 2529706
4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
CID 6603529
4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
CID 6603562
2-(4-Ethoxyphenyl)-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 25589663
4-[[5-(4-Methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2392016
4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2353877
4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2353878
3-[(4-tert-butylphenoxy)methyl]-5-({[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazole
CID 17060407

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole (CID 3429767) is 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole is FC(F)Oc1ccccc1C=C(c1nc(-c2ccccc2)cs1)c1nnc2n1CCCCC2.
What is the InChIKey of 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole?
The InChIKey is LDJHSWAGAOZCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4OS/c26-25(27)32-21-12-7-6-11-18(21)15-19(23-30-29-22-13-5-2-8-14-31(22)23)24-28-20(16-33-24)17-9-3-1-4-10-17/h1,3-4,6-7,9-12,15-16,25H,2,5,8,13-14H2.
What are the key properties of 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole?
2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole has a molecular weight of 464.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 3429767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).