6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

C24H21F2N5S — CID 123950902

IUPAC6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESC=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2ncsc2CC1
InChIInChI=1S/C24H21F2N5S/c1-16(30-12-10-21-22(11-13-30)32-15-27-21)14-31-24(18-4-8-20(26)9-5-18)28-23(29-31)17-2-6-19(25)7-3-17/h2-9,15H,1,10-14H2
InChIKeyYRAXGLIGKWMLNK-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.96
Rot. Bonds5

About 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 123950902) has the molecular formula C24H21F2N5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID123950902
Molecular FormulaC24H21F2N5S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESC=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2ncsc2CC1
InChIInChI=1S/C24H21F2N5S/c1-16(30-12-10-21-22(11-13-30)32-15-27-21)14-31-24(18-4-8-20(26)9-5-18)28-23(29-31)17-2-6-19(25)7-3-17/h2-9,15H,1,10-14H2
InChIKeyYRAXGLIGKWMLNK-UHFFFAOYSA-N
XLogP4.96
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 123950902) is 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is C=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2ncsc2CC1.
What is the InChIKey of 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is YRAXGLIGKWMLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5S/c1-16(30-12-10-21-22(11-13-30)32-15-27-21)14-31-24(18-4-8-20(26)9-5-18)28-23(29-31)17-2-6-19(25)7-3-17/h2-9,15H,1,10-14H2.
What are the key properties of 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 449.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 123950902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).