2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C20H22FN7O3S — CID 17074879

IUPAC2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(F)cc3)n2N)cc1OC
InChIInChI=1S/C20H22FN7O3S/c1-12(13-4-9-16(30-2)17(10-13)31-3)24-25-19-26-27-20(28(19)22)32-11-18(29)23-15-7-5-14(21)6-8-15/h4-10H,11,22H2,1-3H3,(H,23,29)(H,25,26)/b24-12+
InChIKeyFGWDDGNMPQNNBW-WYMPLXKRSA-N
MW459.51 g/mol
LogP2.72
Rot. Bonds9

About 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 17074879) has the molecular formula C20H22FN7O3S and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID17074879
Molecular FormulaC20H22FN7O3S
Molecular Weight459.51 g/mol
Exact Mass459.15
IUPAC Name2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(F)cc3)n2N)cc1OC
InChIInChI=1S/C20H22FN7O3S/c1-12(13-4-9-16(30-2)17(10-13)31-3)24-25-19-26-27-20(28(19)22)32-11-18(29)23-15-7-5-14(21)6-8-15/h4-10H,11,22H2,1-3H3,(H,23,29)(H,25,26)/b24-12+
InChIKeyFGWDDGNMPQNNBW-WYMPLXKRSA-N
XLogP2.72
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17076359
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 17074820
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17076596
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17074875
2-[[4-amino-5-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17076356
N-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17077001
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 17074849
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-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17076417
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 17077421
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17077422
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17077453

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 17074879) is 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(F)cc3)n2N)cc1OC.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is FGWDDGNMPQNNBW-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H22FN7O3S/c1-12(13-4-9-16(30-2)17(10-13)31-3)24-25-19-26-27-20(28(19)22)32-11-18(29)23-15-7-5-14(21)6-8-15/h4-10H,11,22H2,1-3H3,(H,23,29)(H,25,26)/b24-12+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 459.51 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 17074879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).