(6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

C16H18N4OS — CID 926134

IUPAC(6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCCN(CC)c1ccc(/C=c2/sc3nnc(C)n3c2=O)cc1
InChIInChI=1S/C16H18N4OS/c1-4-19(5-2)13-8-6-12(7-9-13)10-14-15(21)20-11(3)17-18-16(20)22-14/h6-10H,4-5H2,1-3H3/b14-10+
InChIKeyGSGGWKQLGLSEPQ-GXDHUFHOSA-N
MW314.41 g/mol
LogP1.85
Rot. Bonds4

About (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

(6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (PubChem CID 926134) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.

Molecular Properties

Compound Name(6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
PubChem CID926134
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCCN(CC)c1ccc(/C=c2/sc3nnc(C)n3c2=O)cc1
InChIInChI=1S/C16H18N4OS/c1-4-19(5-2)13-8-6-12(7-9-13)10-14-15(21)20-11(3)17-18-16(20)22-14/h6-10H,4-5H2,1-3H3/b14-10+
InChIKeyGSGGWKQLGLSEPQ-GXDHUFHOSA-N
XLogP1.85
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The IUPAC name of (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (CID 926134) is (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.
What is the SMILES notation for (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The canonical SMILES for (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is CCN(CC)c1ccc(/C=c2/sc3nnc(C)n3c2=O)cc1.
What is the InChIKey of (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The InChIKey is GSGGWKQLGLSEPQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-19(5-2)13-8-6-12(7-9-13)10-14-15(21)20-11(3)17-18-16(20)22-14/h6-10H,4-5H2,1-3H3/b14-10+.
What are the key properties of (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one has a molecular weight of 314.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[4-(diethylamino)phenyl]methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is sourced from PubChem (CID 926134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).