1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H18N6O2S — CID 51420715

IUPAC1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2n[nH]c(N/N=C(\C)c3ccccn3)n2)c1
InChIInChI=1S/C18H18N6O2S/c1-12(15-8-3-4-9-19-15)21-22-17-20-18(24-23-17)27-11-16(25)13-6-5-7-14(10-13)26-2/h3-10H,11H2,1-2H3,(H2,20,22,23,24)/b21-12+
InChIKeyJTIBUMRDVHRKNU-CIAFOILYSA-N
MW382.45 g/mol
LogP3.02
Rot. Bonds8

About 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 51420715) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID51420715
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2n[nH]c(N/N=C(\C)c3ccccn3)n2)c1
InChIInChI=1S/C18H18N6O2S/c1-12(15-8-3-4-9-19-15)21-22-17-20-18(24-23-17)27-11-16(25)13-6-5-7-14(10-13)26-2/h3-10H,11H2,1-2H3,(H2,20,22,23,24)/b21-12+
InChIKeyJTIBUMRDVHRKNU-CIAFOILYSA-N
XLogP3.02
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-propylsulfanyl-1H-1,2,4-triazol-5-amine
CID 6210709
N-cyclopentyl-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7913367
N-[(E)-1-pyridin-2-ylethylideneamino]-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 7914135
N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7913544
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17368798
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369520
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17076971
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914071
1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 19575424
3,5-dimethoxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 9461008
3-benzylsulfanyl-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-1,2,4-triazol-5-amine
CID 7913991
N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide
CID 154775810

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 51420715) is 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(C(=O)CSc2n[nH]c(N/N=C(\C)c3ccccn3)n2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JTIBUMRDVHRKNU-CIAFOILYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-12(15-8-3-4-9-19-15)21-22-17-20-18(24-23-17)27-11-16(25)13-6-5-7-14(10-13)26-2/h3-10H,11H2,1-2H3,(H2,20,22,23,24)/b21-12+.
What are the key properties of 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 382.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 51420715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).