2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone

C99H90F8N24O5S — CID 160992874

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 160992874) has the molecular formula C99H90F8N24O5S and a molecular weight of 1880.02 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 160992874
• Molecular Formula: C99H90F8N24O5S
• Molecular Weight: 1880.02 g/mol
• Exact Mass: 1878.71
• IUPAC Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: CC1CN(C(=O)Cn2nc(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)CCN1c1ncccn1.CC1CN(c2ncccn2)CCN1C(=O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.Cc1nc2c(o1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CC(C)N(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2
• InChI: InChI=1S/2C25H23F2N7O.C25H23F2N5OS.C24H21F2N5O2/c1-17-15-32(25-28-11-2-12-29-25)13-14-33(17)22(35)16-34-24(19-5-9-21(27)10-6-19)30-23(31-34)18-3-7-20(26)8-4-18;1-17-15-32(13-14-33(17)25-28-11-2-12-29-25)22(35)16-34-24(19-5-9-21(27)10-6-19)30-23(31-34)18-3-7-20(26)8-4-18;1-15-13-22-21(28-16(2)34-22)11-12-31(15)23(33)14-32-25(18-5-9-20(27)10-6-18)29-24(30-32)17-3-7-19(26)8-4-17;1-15-27-20-10-12-30(13-11-21(20)33-15)22(32)14-31-24(17-4-8-19(26)9-5-17)28-23(29-31)16-2-6-18(25)7-3-16/h2*2-12,17H,13-16H2,1H3;3-10,15H,11-14H2,1-2H3;2-9H,10-14H2,1H3
• InChIKey: TUWHSSAUEIPWSS-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 301.04 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.02
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone?

The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone (CID 160992874) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone.

What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone?

The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone is CC1CN(C(=O)Cn2nc(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)CCN1c1ncccn1.CC1CN(c2ncccn2)CCN1C(=O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.Cc1nc2c(o1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CC(C)N(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.

What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is TUWHSSAUEIPWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23F2N7O.C25H23F2N5OS.C24H21F2N5O2/c1-17-15-32(25-28-11-2-12-29-25)13-14-33(17)22(35)16-34-24(19-5-9-21(27)10-6-19)30-23(31-34)18-3-7-20(26)8-4-18;1-17-15-32(13-14-33(17)25-28-11-2-12-29-25)22(35)16-34-24(19-5-9-21(27)10-6-19)30-23(31-34)18-3-7-20(26)8-4-18;1-15-13-22-21(28-16(2)34-22)11-12-31(15)23(33)14-32-25(18-5-9-20(27)10-6-18)29-24(30-32)17-3-7-19(26)8-4-17;1-15-27-20-10-12-30(13-11-21(20)33-15)22(32)14-31-24(17-4-8-19(26)9-5-17)28-23(29-31)16-2-6-18(25)7-3-16/h2*2-12,17H,13-16H2,1H3;3-10,15H,11-14H2,1-2H3;2-9H,10-14H2,1H3.

What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone?

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1880.02 g/mol, XLogP of 15.32, 18 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,7-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-methyl-4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 160992874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).