5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

C17H17N7O3S — CID 17048177

IUPAC5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCOc1ccc(CSc2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)n2N)cc1
InChIInChI=1S/C17H17N7O3S/c1-27-15-7-5-12(6-8-15)11-28-17-22-21-16(23(17)18)20-19-10-13-3-2-4-14(9-13)24(25)26/h2-10H,11,18H2,1H3,(H,20,21)/b19-10+
InChIKeyYNBSEVNFFLFKAO-VXLYETTFSA-N
MW399.44 g/mol
LogP2.65
Rot. Bonds8

About 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 17048177) has the molecular formula C17H17N7O3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID17048177
Molecular FormulaC17H17N7O3S
Molecular Weight399.44 g/mol
Exact Mass399.11
IUPAC Name5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCOc1ccc(CSc2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)n2N)cc1
InChIInChI=1S/C17H17N7O3S/c1-27-15-7-5-12(6-8-15)11-28-17-22-21-16(23(17)18)20-19-10-13-3-2-4-14(9-13)24(25)26/h2-10H,11,18H2,1H3,(H,20,21)/b19-10+
InChIKeyYNBSEVNFFLFKAO-VXLYETTFSA-N
XLogP2.65
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 17048209
5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048642
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
2-[[4-amino-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17048795
2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 17048190
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 17048718
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17048707
2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17074771
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
2-[[4-amino-5-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 17048240
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 17048378
5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075393

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 17048177) is 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is COc1ccc(CSc2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)n2N)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is YNBSEVNFFLFKAO-VXLYETTFSA-N. The full InChI is InChI=1S/C17H17N7O3S/c1-27-15-7-5-12(6-8-15)11-28-17-22-21-16(23(17)18)20-19-10-13-3-2-4-14(9-13)24(25)26/h2-10H,11,18H2,1H3,(H,20,21)/b19-10+.
What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 399.44 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17048177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).