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

C18H12ClF3N8S — CID 166541992

IUPAC2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile
SMILESC[C@@H](c1ncnn1-c1ncc(C#N)s1)N(C)c1ncnc2c(Cl)cc(C(F)(F)F)cc12
InChIInChI=1S/C18H12ClF3N8S/c1-9(15-27-8-28-30(15)17-24-6-11(5-23)31-17)29(2)16-12-3-10(18(20,21)22)4-13(19)14(12)25-7-26-16/h3-4,6-9H,1-2H3/t9-/m0/s1
InChIKeyHEANRBKURSQPMS-VIFPVBQESA-N
MW464.86 g/mol
LogP4.41
Rot. Bonds4

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

2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 166541992) has the molecular formula C18H12ClF3N8S and a molecular weight of 464.86 g/mol. Its IUPAC name is 2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID166541992
Molecular FormulaC18H12ClF3N8S
Molecular Weight464.86 g/mol
Exact Mass464.05
IUPAC Name2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile
SMILESC[C@@H](c1ncnn1-c1ncc(C#N)s1)N(C)c1ncnc2c(Cl)cc(C(F)(F)F)cc12
InChIInChI=1S/C18H12ClF3N8S/c1-9(15-27-8-28-30(15)17-24-6-11(5-23)31-17)29(2)16-12-3-10(18(20,21)22)4-13(19)14(12)25-7-26-16/h3-4,6-9H,1-2H3/t9-/m0/s1
InChIKeyHEANRBKURSQPMS-VIFPVBQESA-N
XLogP4.41
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile (CID 166541992) is 2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile is C[C@@H](c1ncnn1-c1ncc(C#N)s1)N(C)c1ncnc2c(Cl)cc(C(F)(F)F)cc12.
What is the InChIKey of 2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is HEANRBKURSQPMS-VIFPVBQESA-N. The full InChI is InChI=1S/C18H12ClF3N8S/c1-9(15-27-8-28-30(15)17-24-6-11(5-23)31-17)29(2)16-12-3-10(18(20,21)22)4-13(19)14(12)25-7-26-16/h3-4,6-9H,1-2H3/t9-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile?
2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 464.86 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 166541992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).