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

C23H29N5O2S — CID 19575424

IUPAC1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(/C(C)=N/Nc2nc(SCC(=O)C3C4CC5CC(C4)CC3C5)n[nH]2)cc1
InChIInChI=1S/C23H29N5O2S/c1-13(16-3-5-19(30-2)6-4-16)25-26-22-24-23(28-27-22)31-12-20(29)21-17-8-14-7-15(10-17)11-18(21)9-14/h3-6,14-15,17-18,21H,7-12H2,1-2H3,(H2,24,26,27,28)/b25-13+
InChIKeyCWARRVCKERBTAT-DHRITJCHSA-N
MW439.59 g/mol
LogP4.38
Rot. Bonds8

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

1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 19575424) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID19575424
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(/C(C)=N/Nc2nc(SCC(=O)C3C4CC5CC(C4)CC3C5)n[nH]2)cc1
InChIInChI=1S/C23H29N5O2S/c1-13(16-3-5-19(30-2)6-4-16)25-26-22-24-23(28-27-22)31-12-20(29)21-17-8-14-7-15(10-17)11-18(21)9-14/h3-6,14-15,17-18,21H,7-12H2,1-2H3,(H2,24,26,27,28)/b25-13+
InChIKeyCWARRVCKERBTAT-DHRITJCHSA-N
XLogP4.38
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914071
methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6210253
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28875219
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-propylsulfanyl-1H-1,2,4-triazol-5-amine
CID 6210709
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51420715
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913924
N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28691518
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369520
3-benzylsulfanyl-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-1,2,4-triazol-5-amine
CID 7913991
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 7914151
3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
CID 41177711

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 19575424) is 1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(/C(C)=N/Nc2nc(SCC(=O)C3C4CC5CC(C4)CC3C5)n[nH]2)cc1.
What is the InChIKey of 1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CWARRVCKERBTAT-DHRITJCHSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-13(16-3-5-19(30-2)6-4-16)25-26-22-24-23(28-27-22)31-12-20(29)21-17-8-14-7-15(10-17)11-18(21)9-14/h3-6,14-15,17-18,21H,7-12H2,1-2H3,(H2,24,26,27,28)/b25-13+.
What are the key properties of 1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 439.59 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 19575424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).