(3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide

C21H19Cl2F3N8O — CID 173490468

IUPAC(3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide
SMILES[H]/N=C(\N)C(/C=C\C(=C)NCCNc1nc(-c2ccc(Cl)cc2Cl)cc2ncnn12)=C(O)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3N8O/c1-11(2-4-14(19(27)28)18(35)21(24,25)26)29-6-7-30-20-33-16(9-17-31-10-32-34(17)20)13-5-3-12(22)8-15(13)23/h2-5,8-10,29,35H,1,6-7H2,(H3,27,28)(H,30,33)/b4-2+,18-14?
InChIKeyLJKNQUOHKRIYKQ-DOEZUURLSA-N
MW527.34 g/mol
LogP4.48
Rot. Bonds9

About (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide

(3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide (PubChem CID 173490468) has the molecular formula C21H19Cl2F3N8O and a molecular weight of 527.34 g/mol. Its IUPAC name is (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide.

Molecular Properties

Compound Name(3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide
PubChem CID173490468
Molecular FormulaC21H19Cl2F3N8O
Molecular Weight527.34 g/mol
Exact Mass526.10
IUPAC Name(3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide
SMILES[H]/N=C(\N)C(/C=C\C(=C)NCCNc1nc(-c2ccc(Cl)cc2Cl)cc2ncnn12)=C(O)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3N8O/c1-11(2-4-14(19(27)28)18(35)21(24,25)26)29-6-7-30-20-33-16(9-17-31-10-32-34(17)20)13-5-3-12(22)8-15(13)23/h2-5,8-10,29,35H,1,6-7H2,(H3,27,28)(H,30,33)/b4-2+,18-14?
InChIKeyLJKNQUOHKRIYKQ-DOEZUURLSA-N
XLogP4.48
TPSA137.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.34
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide?
The IUPAC name of (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide (CID 173490468) is (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide.
What is the SMILES notation for (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide?
The canonical SMILES for (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide is [H]/N=C(\N)C(/C=C\C(=C)NCCNc1nc(-c2ccc(Cl)cc2Cl)cc2ncnn12)=C(O)C(F)(F)F.
What is the InChIKey of (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide?
The InChIKey is LJKNQUOHKRIYKQ-DOEZUURLSA-N. The full InChI is InChI=1S/C21H19Cl2F3N8O/c1-11(2-4-14(19(27)28)18(35)21(24,25)26)29-6-7-30-20-33-16(9-17-31-10-32-34(17)20)13-5-3-12(22)8-15(13)23/h2-5,8-10,29,35H,1,6-7H2,(H3,27,28)(H,30,33)/b4-2+,18-14?.
What are the key properties of (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide?
(3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide has a molecular weight of 527.34 g/mol, XLogP of 4.48, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-2-(2,2,2-trifluoro-1-hydroxyethylidene)hexa-3,5-dienimidamide is sourced from PubChem (CID 173490468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).