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

C15H16N6S2 — CID 17076728

IUPAC5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N\Nc1nnc(SCc2ccccc2)n1N)c1cccs1
InChIInChI=1S/C15H16N6S2/c1-11(13-8-5-9-22-13)17-18-14-19-20-15(21(14)16)23-10-12-6-3-2-4-7-12/h2-9H,10,16H2,1H3,(H,18,19)/b17-11+
InChIKeyADCAOWSRPFWNOB-GZTJUZNOSA-N
MW344.47 g/mol
LogP3.18
Rot. Bonds6

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

5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 17076728) has the molecular formula C15H16N6S2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID17076728
Molecular FormulaC15H16N6S2
Molecular Weight344.47 g/mol
Exact Mass344.09
IUPAC Name5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N\Nc1nnc(SCc2ccccc2)n1N)c1cccs1
InChIInChI=1S/C15H16N6S2/c1-11(13-8-5-9-22-13)17-18-14-19-20-15(21(14)16)23-10-12-6-3-2-4-7-12/h2-9H,10,16H2,1H3,(H,18,19)/b17-11+
InChIKeyADCAOWSRPFWNOB-GZTJUZNOSA-N
XLogP3.18
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.18
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

5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 28693681
2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17076707
2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 17076762
2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 17076760
2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 17076769
5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076580
5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077281
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(Z)-1-phenylpropylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076188
2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17076301
3-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 28922634
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076263
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076265

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine (CID 17076728) is 5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine is C/C(=N\Nc1nnc(SCc2ccccc2)n1N)c1cccs1.
What is the InChIKey of 5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is ADCAOWSRPFWNOB-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H16N6S2/c1-11(13-8-5-9-22-13)17-18-14-19-20-15(21(14)16)23-10-12-6-3-2-4-7-12/h2-9H,10,16H2,1H3,(H,18,19)/b17-11+.
What are the key properties of 5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine?
5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 344.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17076728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).