(2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile

C27H24F3N7O2S — CID 93473359

IUPAC(2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile
SMILESC=CCN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)S/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C27H24F3N7O2S/c1-2-13-36-23(40-26(27(28,29)30,32-25(36)38)19-9-5-3-6-10-19)21(18-31)22-33-34-24(35-14-16-39-17-15-35)37(22)20-11-7-4-8-12-20/h2-12H,1,13-17H2,(H,32,38)/b23-21+/t26-/m1/s1
InChIKeyJNCIOOWBMRTOST-BTPKJCKWSA-N
MW567.60 g/mol
LogP4.66
Rot. Bonds6

About (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile

(2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile (PubChem CID 93473359) has the molecular formula C27H24F3N7O2S and a molecular weight of 567.60 g/mol. Its IUPAC name is (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile
PubChem CID93473359
Molecular FormulaC27H24F3N7O2S
Molecular Weight567.60 g/mol
Exact Mass567.17
IUPAC Name(2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile
SMILESC=CCN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)S/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C27H24F3N7O2S/c1-2-13-36-23(40-26(27(28,29)30,32-25(36)38)19-9-5-3-6-10-19)21(18-31)22-33-34-24(35-14-16-39-17-15-35)37(22)20-11-7-4-8-12-20/h2-12H,1,13-17H2,(H,32,38)/b23-21+/t26-/m1/s1
InChIKeyJNCIOOWBMRTOST-BTPKJCKWSA-N
XLogP4.66
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile (CID 93473359) is (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile is C=CCN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)S/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile?
The InChIKey is JNCIOOWBMRTOST-BTPKJCKWSA-N. The full InChI is InChI=1S/C27H24F3N7O2S/c1-2-13-36-23(40-26(27(28,29)30,32-25(36)38)19-9-5-3-6-10-19)21(18-31)22-33-34-24(35-14-16-39-17-15-35)37(22)20-11-7-4-8-12-20/h2-12H,1,13-17H2,(H,32,38)/b23-21+/t26-/m1/s1.
What are the key properties of (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile?
(2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile has a molecular weight of 567.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[(6R)-4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile is sourced from PubChem (CID 93473359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).