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

C8H13N7S2 — CID 70501422

IUPAC4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCNc1nsnc1NCCSCc1ncn[nH]1
InChIInChI=1S/C8H13N7S2/c1-9-7-8(15-17-14-7)10-2-3-16-4-6-11-5-12-13-6/h5H,2-4H2,1H3,(H,9,14)(H,10,15)(H,11,12,13)
InChIKeyDRTZBDLAXKJVCF-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.04
Rot. Bonds7

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

4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 70501422) has the molecular formula C8H13N7S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID70501422
Molecular FormulaC8H13N7S2
Molecular Weight271.37 g/mol
Exact Mass271.07
IUPAC Name4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCNc1nsnc1NCCSCc1ncn[nH]1
InChIInChI=1S/C8H13N7S2/c1-9-7-8(15-17-14-7)10-2-3-16-4-6-11-5-12-13-6/h5H,2-4H2,1H3,(H,9,14)(H,10,15)(H,11,12,13)
InChIKeyDRTZBDLAXKJVCF-UHFFFAOYSA-N
XLogP1.04
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine (CID 70501422) is 4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine is CNc1nsnc1NCCSCc1ncn[nH]1.
What is the InChIKey of 4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is DRTZBDLAXKJVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7S2/c1-9-7-8(15-17-14-7)10-2-3-16-4-6-11-5-12-13-6/h5H,2-4H2,1H3,(H,9,14)(H,10,15)(H,11,12,13).
What are the key properties of 4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine?
4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 271.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 70501422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).