1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine

C8H14N4O2S — CID 114419780

IUPAC1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine
SMILESCC(N)c1cn(C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C8H14N4O2S/c1-6(9)8-4-12(11-10-8)7-2-3-15(13,14)5-7/h4,6-7H,2-3,5,9H2,1H3
InChIKeyKGNXTXOXHDSTPN-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.34
Rot. Bonds2

About 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine

1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine (PubChem CID 114419780) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine
PubChem CID114419780
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine
SMILESCC(N)c1cn(C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C8H14N4O2S/c1-6(9)8-4-12(11-10-8)7-2-3-15(13,14)5-7/h4,6-7H,2-3,5,9H2,1H3
InChIKeyKGNXTXOXHDSTPN-UHFFFAOYSA-N
XLogP-0.34
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3-ethylcyclohexyl)triazol-4-yl]ethanamine
CID 114420063
2-[4-(1-aminoethyl)triazol-1-yl]cyclopentan-1-ol
CID 114419711
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
3-pyrazol-1-ylthiolane 1,1-dioxide
CID 43531677
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole
CID 81449692
1-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-ol
CID 62729829
1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
CID 114706024
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415
3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
CID 84734851
1-[1-(3-methoxycyclohexyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202271
2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one
CID 66022906

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine (CID 114419780) is 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine is CC(N)c1cn(C2CCS(=O)(=O)C2)nn1.
What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine?
The InChIKey is KGNXTXOXHDSTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-6(9)8-4-12(11-10-8)7-2-3-15(13,14)5-7/h4,6-7H,2-3,5,9H2,1H3.
What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine?
1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine has a molecular weight of 230.29 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine is sourced from PubChem (CID 114419780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).