4-(diaminoamino)-1H-1,2,4-triazole-5-thione

C2H6N6S — CID 126674088

IUPAC4-(diaminoamino)-1H-1,2,4-triazole-5-thione
SMILESNN(N)n1cn[nH]c1=S
InChIInChI=1S/C2H6N6S/c3-8(4)7-1-5-6-2(7)9/h1H,3-4H2,(H,6,9)
InChIKeyXTLIVBPQAILSTC-UHFFFAOYSA-N
MW146.18 g/mol
LogP-1.37
Rot. Bonds1

About 4-(diaminoamino)-1H-1,2,4-triazole-5-thione

4-(diaminoamino)-1H-1,2,4-triazole-5-thione (PubChem CID 126674088) has the molecular formula C2H6N6S and a molecular weight of 146.18 g/mol. Its IUPAC name is 4-(diaminoamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(diaminoamino)-1H-1,2,4-triazole-5-thione
PubChem CID126674088
Molecular FormulaC2H6N6S
Molecular Weight146.18 g/mol
Exact Mass146.04
IUPAC Name4-(diaminoamino)-1H-1,2,4-triazole-5-thione
SMILESNN(N)n1cn[nH]c1=S
InChIInChI=1S/C2H6N6S/c3-8(4)7-1-5-6-2(7)9/h1H,3-4H2,(H,6,9)
InChIKeyXTLIVBPQAILSTC-UHFFFAOYSA-N
XLogP-1.37
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.18
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione
CID 130678657
4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 103462807
4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23459203
4-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 19025440
3-methyl-2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 106346220
3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile
CID 45088377
4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
CID 23459241
4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 83530398
4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione
CID 102906694
4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione
CID 114548217
4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2433215
4-(2,2-diphenylethyl)-1H-1,2,4-triazole-5-thione
CID 21302008

Frequently Asked Questions

What is the IUPAC name of 4-(diaminoamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(diaminoamino)-1H-1,2,4-triazole-5-thione (CID 126674088) is 4-(diaminoamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(diaminoamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(diaminoamino)-1H-1,2,4-triazole-5-thione is NN(N)n1cn[nH]c1=S.
What is the InChIKey of 4-(diaminoamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is XTLIVBPQAILSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N6S/c3-8(4)7-1-5-6-2(7)9/h1H,3-4H2,(H,6,9).
What are the key properties of 4-(diaminoamino)-1H-1,2,4-triazole-5-thione?
4-(diaminoamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 146.18 g/mol, XLogP of -1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminoamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 126674088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).