2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone

C18H19N7OS — CID 28875252

IUPAC2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESC/C(=N/Nc1nnc(SCC(=O)c2ccc(C)cc2)n1N)c1ccncc1
InChIInChI=1S/C18H19N7OS/c1-12-3-5-15(6-4-12)16(26)11-27-18-24-23-17(25(18)19)22-21-13(2)14-7-9-20-10-8-14/h3-10H,11,19H2,1-2H3,(H,22,23)/b21-13-
InChIKeyDAKWRSWWGRJFID-BKUYFWCQSA-N
MW381.47 g/mol
LogP2.51
Rot. Bonds7

About 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone

2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 28875252) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID28875252
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESC/C(=N/Nc1nnc(SCC(=O)c2ccc(C)cc2)n1N)c1ccncc1
InChIInChI=1S/C18H19N7OS/c1-12-3-5-15(6-4-12)16(26)11-27-18-24-23-17(25(18)19)22-21-13(2)14-7-9-20-10-8-14/h3-10H,11,19H2,1-2H3,(H,22,23)/b21-13-
InChIKeyDAKWRSWWGRJFID-BKUYFWCQSA-N
XLogP2.51
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076580
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17076601
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076554
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-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17076971
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 17049870
2-[[4-amino-5-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 17048292
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
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17076082
5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 28693681
2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076238
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17075082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 28875252) is 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is C/C(=N/Nc1nnc(SCC(=O)c2ccc(C)cc2)n1N)c1ccncc1.
What is the InChIKey of 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is DAKWRSWWGRJFID-BKUYFWCQSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-12-3-5-15(6-4-12)16(26)11-27-18-24-23-17(25(18)19)22-21-13(2)14-7-9-20-10-8-14/h3-10H,11,19H2,1-2H3,(H,22,23)/b21-13-.
What are the key properties of 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 381.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 28875252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).