5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

C18H20N6O2S — CID 17048642

IUPAC5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCOc1ccc(/C=N/Nc2nnc(SCc3ccccc3)n2N)cc1OC
InChIInChI=1S/C18H20N6O2S/c1-25-15-9-8-14(10-16(15)26-2)11-20-21-17-22-23-18(24(17)19)27-12-13-6-4-3-5-7-13/h3-11H,12,19H2,1-2H3,(H,21,22)/b20-11+
InChIKeyNXMUQOUNSFWSQT-RGVLZGJSSA-N
MW384.47 g/mol
LogP2.75
Rot. Bonds8

About 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 17048642) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID17048642
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCOc1ccc(/C=N/Nc2nnc(SCc3ccccc3)n2N)cc1OC
InChIInChI=1S/C18H20N6O2S/c1-25-15-9-8-14(10-16(15)26-2)11-20-21-17-22-23-18(24(17)19)27-12-13-6-4-3-5-7-13/h3-11H,12,19H2,1-2H3,(H,21,22)/b20-11+
InChIKeyNXMUQOUNSFWSQT-RGVLZGJSSA-N
XLogP2.75
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.75
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-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 17074765
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-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17048656
5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075393
2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 17048641
5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075781
5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048177
3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17074606
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17048766
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075794
2-[[4-amino-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17048795
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17074739

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 17048642) is 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is COc1ccc(/C=N/Nc2nnc(SCc3ccccc3)n2N)cc1OC.
What is the InChIKey of 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is NXMUQOUNSFWSQT-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-25-15-9-8-14(10-16(15)26-2)11-20-21-17-22-23-18(24(17)19)27-12-13-6-4-3-5-7-13/h3-11H,12,19H2,1-2H3,(H,21,22)/b20-11+.
What are the key properties of 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 384.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17048642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).