2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

C24H24N6O3S — CID 17076417

IUPAC2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(N/N=C(\C)c3ccc4ccccc4c3)n2N)cc1OC
InChIInChI=1S/C24H24N6O3S/c1-15(17-9-8-16-6-4-5-7-18(16)12-17)26-27-23-28-29-24(30(23)25)34-14-20(31)19-10-11-21(32-2)22(13-19)33-3/h4-13H,14,25H2,1-3H3,(H,27,28)/b26-15+
InChIKeyAJTZHUWMVNEUQY-CVKSISIWSA-N
MW476.56 g/mol
LogP3.97
Rot. Bonds9

About 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 17076417) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID17076417
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(N/N=C(\C)c3ccc4ccccc4c3)n2N)cc1OC
InChIInChI=1S/C24H24N6O3S/c1-15(17-9-8-16-6-4-5-7-18(16)12-17)26-27-23-28-29-24(30(23)25)34-14-20(31)19-10-11-21(32-2)22(13-19)33-3/h4-13H,14,25H2,1-3H3,(H,27,28)/b26-15+
InChIKeyAJTZHUWMVNEUQY-CVKSISIWSA-N
XLogP3.97
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
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-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17076971
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 17074849
2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17076496
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17048094
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-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 17074879
2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17049356
2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17076435
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-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17077453
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-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17076954

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 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) is 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(N/N=C(\C)c3ccc4ccccc4c3)n2N)cc1OC.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is AJTZHUWMVNEUQY-CVKSISIWSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-15(17-9-8-16-6-4-5-7-18(16)12-17)26-27-23-28-29-24(30(23)25)34-14-20(31)19-10-11-21(32-2)22(13-19)33-3/h4-13H,14,25H2,1-3H3,(H,27,28)/b26-15+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 476.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 17076417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).