2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine

C8H14N4O2S — CID 165480315

IUPAC2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine
SMILESNc1cnn(CCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H14N4O2S/c9-8-5-10-12(11-8)3-1-7-2-4-15(13,14)6-7/h5,7H,1-4,6H2,(H2,9,11)
InChIKeyKOSIBQNNMXJBSL-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.31
Rot. Bonds3

About 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine

2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine (PubChem CID 165480315) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine
PubChem CID165480315
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine
SMILESNc1cnn(CCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H14N4O2S/c9-8-5-10-12(11-8)3-1-7-2-4-15(13,14)6-7/h5,7H,1-4,6H2,(H2,9,11)
InChIKeyKOSIBQNNMXJBSL-UHFFFAOYSA-N
XLogP-0.31
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine
CID 165482828
5-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3,5-diamine
CID 104534161
2-(cyclopropylmethoxymethyl)triazol-4-amine
CID 165472803
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
2-(1,1-dioxothiolan-3-yl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 105148582
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 105186241
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline
CID 62131984
[2-(1,1-dioxothiolan-3-yl)-1-(2-methylpyrazol-3-yl)ethyl]hydrazine
CID 105307419
3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide
CID 131900132
4-[2-(4-methylimidazol-1-yl)ethyl]thiane 1,1-dioxide
CID 154972117
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine?
The IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine (CID 165480315) is 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine.
What is the SMILES notation for 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine?
The canonical SMILES for 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine is Nc1cnn(CCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine?
The InChIKey is KOSIBQNNMXJBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c9-8-5-10-12(11-8)3-1-7-2-4-15(13,14)6-7/h5,7H,1-4,6H2,(H2,9,11).
What are the key properties of 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine?
2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine has a molecular weight of 230.29 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine is sourced from PubChem (CID 165480315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).