N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine

C12H20N4O2S — CID 43748196

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1nnc2n1CCC2
InChIInChI=1S/C12H20N4O2S/c1-9(12-15-14-11-3-2-6-16(11)12)13-10-4-7-19(17,18)8-5-10/h9-10,13H,2-8H2,1H3
InChIKeyNIVLGUOAIYWTAN-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.45
Rot. Bonds3

About N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 43748196) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
PubChem CID43748196
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1nnc2n1CCC2
InChIInChI=1S/C12H20N4O2S/c1-9(12-15-14-11-3-2-6-16(11)12)13-10-4-7-19(17,18)8-5-10/h9-10,13H,2-8H2,1H3
InChIKeyNIVLGUOAIYWTAN-UHFFFAOYSA-N
XLogP0.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine (CID 43748196) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine is CC(NC1CCS(=O)(=O)CC1)c1nnc2n1CCC2.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is NIVLGUOAIYWTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9(12-15-14-11-3-2-6-16(11)12)13-10-4-7-19(17,18)8-5-10/h9-10,13H,2-8H2,1H3.
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 284.38 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43748196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).