[3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium

C19H15F6N6O2S+ — CID 156744670

IUPAC[3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium
SMILESC=[N+](C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](C)c1nc(C)nn1-c1ncc(C(N)=O)s1
InChIInChI=1S/C19H14F6N6O2S/c1-8(15-28-9(2)29-31(15)17-27-7-13(34-17)14(26)32)30(3)16(33)10-4-11(18(20,21)22)6-12(5-10)19(23,24)25/h4-8H,3H2,1-2H3,(H-,26,32)/p+1/t8-/m0/s1
InChIKeyCYEGFRNRIGLHIO-QMMMGPOBSA-O
MW505.42 g/mol
LogP3.78
Rot. Bonds5

About [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium

[3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium (PubChem CID 156744670) has the molecular formula C19H15F6N6O2S+ and a molecular weight of 505.42 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium
PubChem CID156744670
Molecular FormulaC19H15F6N6O2S+
Molecular Weight505.42 g/mol
Exact Mass505.09
IUPAC Name[3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium
SMILESC=[N+](C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](C)c1nc(C)nn1-c1ncc(C(N)=O)s1
InChIInChI=1S/C19H14F6N6O2S/c1-8(15-28-9(2)29-31(15)17-27-7-13(34-17)14(26)32)30(3)16(33)10-4-11(18(20,21)22)6-12(5-10)19(23,24)25/h4-8H,3H2,1-2H3,(H-,26,32)/p+1/t8-/m0/s1
InChIKeyCYEGFRNRIGLHIO-QMMMGPOBSA-O
XLogP3.78
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium?
The IUPAC name of [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium (CID 156744670) is [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium.
What is the SMILES notation for [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium?
The canonical SMILES for [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium is C=[N+](C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](C)c1nc(C)nn1-c1ncc(C(N)=O)s1.
What is the InChIKey of [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium?
The InChIKey is CYEGFRNRIGLHIO-QMMMGPOBSA-O. The full InChI is InChI=1S/C19H14F6N6O2S/c1-8(15-28-9(2)29-31(15)17-27-7-13(34-17)14(26)32)30(3)16(33)10-4-11(18(20,21)22)6-12(5-10)19(23,24)25/h4-8H,3H2,1-2H3,(H-,26,32)/p+1/t8-/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium?
[3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium has a molecular weight of 505.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)benzoyl]-[(1S)-1-[2-(5-carbamoyl-1,3-thiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-methylideneazanium is sourced from PubChem (CID 156744670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).