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

C8H14N4O2S — CID 165482828

IUPAC1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(CCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H14N4O2S/c9-8-10-6-12(11-8)3-1-7-2-4-15(13,14)5-7/h6-7H,1-5H2,(H2,9,11)
InChIKeyXACPCMWMMKDRKJ-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.31
Rot. Bonds3

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

1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine (PubChem CID 165482828) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine
PubChem CID165482828
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(CCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H14N4O2S/c9-8-10-6-12(11-8)3-1-7-2-4-15(13,14)5-7/h6-7H,1-5H2,(H2,9,11)
InChIKeyXACPCMWMMKDRKJ-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

2-[2-(1,1-dioxothiolan-3-yl)ethyl]triazol-4-amine
CID 165480315
1-(2-aminoethyl)-1,2,4-triazol-3-amine
CID 82502401
2-(3-amino-1,2,4-triazol-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102882210
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
4-[2-(4-methylimidazol-1-yl)ethyl]thiane 1,1-dioxide
CID 154972117
5-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3,5-diamine
CID 104534161
1-(2-fluoroethyl)-1,2,4-triazol-3-amine
CID 80698012
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-amine
CID 62133246
[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-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine (CID 165482828) is 1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine is Nc1ncn(CCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine?
The InChIKey is XACPCMWMMKDRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c9-8-10-6-12(11-8)3-1-7-2-4-15(13,14)5-7/h6-7H,1-5H2,(H2,9,11).
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine?
1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-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 1-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 165482828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).