4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

C9H15N7S2 — CID 57148990

IUPAC4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCNc1nsnc1NCCSCc1nncn1C
InChIInChI=1S/C9H15N7S2/c1-10-8-9(15-18-14-8)11-3-4-17-5-7-13-12-6-16(7)2/h6H,3-5H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyJRZQAQQGCCHPAS-UHFFFAOYSA-N
MW285.40 g/mol
LogP1.05
Rot. Bonds7

About 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 57148990) has the molecular formula C9H15N7S2 and a molecular weight of 285.40 g/mol. Its IUPAC name is 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID57148990
Molecular FormulaC9H15N7S2
Molecular Weight285.40 g/mol
Exact Mass285.08
IUPAC Name4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCNc1nsnc1NCCSCc1nncn1C
InChIInChI=1S/C9H15N7S2/c1-10-8-9(15-18-14-8)11-3-4-17-5-7-13-12-6-16(7)2/h6H,3-5H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyJRZQAQQGCCHPAS-UHFFFAOYSA-N
XLogP1.05
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine
CID 70501422

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (CID 57148990) is 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is CNc1nsnc1NCCSCc1nncn1C.
What is the InChIKey of 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is JRZQAQQGCCHPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7S2/c1-10-8-9(15-18-14-8)11-3-4-17-5-7-13-12-6-16(7)2/h6H,3-5H2,1-2H3,(H,10,14)(H,11,15).
What are the key properties of 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 285.40 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-3-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 57148990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).