2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile

C17H9BrClF3N8S — CID 167275329

About 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile

2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 167275329) has the molecular formula C17H9BrClF3N8S and a molecular weight of 529.73 g/mol. Its IUPAC name is 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile
• PubChem CID: 167275329
• Molecular Formula: C17H9BrClF3N8S
• Molecular Weight: 529.73 g/mol
• Exact Mass: 527.95
• IUPAC Name: 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile
• SMILES: CC(Nc1nc(Cl)nc2c(Br)cc(C(F)(F)F)cc12)c1ncnn1-c1ncc(C#N)s1
• InChI: InChI=1S/C17H9BrClF3N8S/c1-7(14-25-6-26-30(14)16-24-5-9(4-23)31-16)27-13-10-2-8(17(20,21)22)3-11(18)12(10)28-15(19)29-13/h2-3,5-7H,1H3,(H,27,28,29)
• InChIKey: CSVSBETXOASGMI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 105.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile (CID 167275329) is 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile is CC(Nc1nc(Cl)nc2c(Br)cc(C(F)(F)F)cc12)c1ncnn1-c1ncc(C#N)s1.

What is the InChIKey of 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile?

The InChIKey is CSVSBETXOASGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClF3N8S/c1-7(14-25-6-26-30(14)16-24-5-9(4-23)31-16)27-13-10-2-8(17(20,21)22)3-11(18)12(10)28-15(19)29-13/h2-3,5-7H,1H3,(H,27,28,29).

What are the key properties of 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile?

2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 529.73 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 167275329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).