3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine

C6H11N5O2S — CID 66275572

IUPAC3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C6H11N5O2S/c7-5-9-6(11-10-5)8-4-1-2-14(12,13)3-4/h4H,1-3H2,(H4,7,8,9,10,11)
InChIKeyIZUMQQWKLAAGBK-UHFFFAOYSA-N
MW217.25 g/mol
LogP-1.01
Rot. Bonds2

About 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine

3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66275572) has the molecular formula C6H11N5O2S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66275572
Molecular FormulaC6H11N5O2S
Molecular Weight217.25 g/mol
Exact Mass217.06
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C6H11N5O2S/c7-5-9-6(11-10-5)8-4-1-2-14(12,13)3-4/h4H,1-3H2,(H4,7,8,9,10,11)
InChIKeyIZUMQQWKLAAGBK-UHFFFAOYSA-N
XLogP-1.01
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine (CID 66275572) is 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NC2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is IZUMQQWKLAAGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O2S/c7-5-9-6(11-10-5)8-4-1-2-14(12,13)3-4/h4H,1-3H2,(H4,7,8,9,10,11).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 217.25 g/mol, XLogP of -1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66275572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).