1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

C11H19N5O2S — CID 102793327

IUPAC1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESNC1CCN(c2n[nH]c(C3CCCCS3(=O)=O)n2)C1
InChIInChI=1S/C11H19N5O2S/c12-8-4-5-16(7-8)11-13-10(14-15-11)9-3-1-2-6-19(9,17)18/h8-9H,1-7,12H2,(H,13,14,15)
InChIKeyNKTXUNVUUFBHIK-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.02
Rot. Bonds2

About 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 102793327) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID102793327
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESNC1CCN(c2n[nH]c(C3CCCCS3(=O)=O)n2)C1
InChIInChI=1S/C11H19N5O2S/c12-8-4-5-16(7-8)11-13-10(14-15-11)9-3-1-2-6-19(9,17)18/h8-9H,1-7,12H2,(H,13,14,15)
InChIKeyNKTXUNVUUFBHIK-UHFFFAOYSA-N
XLogP-0.02
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 102793327) is 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is NC1CCN(c2n[nH]c(C3CCCCS3(=O)=O)n2)C1.
What is the InChIKey of 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is NKTXUNVUUFBHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c12-8-4-5-16(7-8)11-13-10(14-15-11)9-3-1-2-6-19(9,17)18/h8-9H,1-7,12H2,(H,13,14,15).
What are the key properties of 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 285.37 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 102793327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).