2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide

C21H24F2N8OS — CID 17049309

IUPAC2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
SMILESCCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3c(F)cccc3F)n2N)cc1
InChIInChI=1S/C21H24F2N8OS/c1-3-30(4-2)15-10-8-14(9-11-15)12-25-27-20-28-29-21(31(20)24)33-13-18(32)26-19-16(22)6-5-7-17(19)23/h5-12H,3-4,13,24H2,1-2H3,(H,26,32)(H,27,28)/b25-12+
InChIKeyQGTBXGMFLKAUHG-BRJLIKDPSA-N
MW474.54 g/mol
LogP3.29
Rot. Bonds10

About 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide

2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide (PubChem CID 17049309) has the molecular formula C21H24F2N8OS and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
PubChem CID17049309
Molecular FormulaC21H24F2N8OS
Molecular Weight474.54 g/mol
Exact Mass474.18
IUPAC Name2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
SMILESCCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3c(F)cccc3F)n2N)cc1
InChIInChI=1S/C21H24F2N8OS/c1-3-30(4-2)15-10-8-14(9-11-15)12-25-27-20-28-29-21(31(20)24)33-13-18(32)26-19-16(22)6-5-7-17(19)23/h5-12H,3-4,13,24H2,1-2H3,(H,26,32)(H,27,28)/b25-12+
InChIKeyQGTBXGMFLKAUHG-BRJLIKDPSA-N
XLogP3.29
TPSA113.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17049258
2-[[4-amino-5-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 17049186
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 17074712
N-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17049229
2-[[4-amino-5-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17049182
N-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17049703
2-[[4-amino-5-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17049179
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17048707
3-N-[[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 4615809
3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6165007
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17049953
2-[[4-amino-5-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17049698

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide (CID 17049309) is 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide is CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3c(F)cccc3F)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
The InChIKey is QGTBXGMFLKAUHG-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H24F2N8OS/c1-3-30(4-2)15-10-8-14(9-11-15)12-25-27-20-28-29-21(31(20)24)33-13-18(32)26-19-16(22)6-5-7-17(19)23/h5-12H,3-4,13,24H2,1-2H3,(H,26,32)(H,27,28)/b25-12+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide has a molecular weight of 474.54 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide is sourced from PubChem (CID 17049309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).