2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone

C8H13N5O2 — CID 112530698

IUPAC2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESNc1cnn(CC(=O)N2CCC(O)C2)n1
InChIInChI=1S/C8H13N5O2/c9-7-3-10-13(11-7)5-8(15)12-2-1-6(14)4-12/h3,6,14H,1-2,4-5H2,(H2,9,11)
InChIKeyDZABNDPMJRYAJP-UHFFFAOYSA-N
MW211.22 g/mol
LogP-1.55
Rot. Bonds2

About 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone

2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 112530698) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone
PubChem CID112530698
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Name2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESNc1cnn(CC(=O)N2CCC(O)C2)n1
InChIInChI=1S/C8H13N5O2/c9-7-3-10-13(11-7)5-8(15)12-2-1-6(14)4-12/h3,6,14H,1-2,4-5H2,(H2,9,11)
InChIKeyDZABNDPMJRYAJP-UHFFFAOYSA-N
XLogP-1.55
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone (CID 112530698) is 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone is Nc1cnn(CC(=O)N2CCC(O)C2)n1.
What is the InChIKey of 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is DZABNDPMJRYAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c9-7-3-10-13(11-7)5-8(15)12-2-1-6(14)4-12/h3,6,14H,1-2,4-5H2,(H2,9,11).
What are the key properties of 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone?
2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 211.22 g/mol, XLogP of -1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminotriazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 112530698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).