1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide

C14H15N7O2 — CID 175897549

IUPAC1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide
SMILESC[C@@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1)n1cc(C(N)=O)nn1
InChIInChI=1S/C14H15N7O2/c1-7(21-6-11(12(15)22)18-19-21)9-3-16-14(17-4-9)20-5-8-2-10(8)13(20)23/h3-4,6-8,10H,2,5H2,1H3,(H2,15,22)/t7-,8+,10+/m0/s1
InChIKeyRHYVIROODKUISR-QXFUBDJGSA-N
MW313.32 g/mol
LogP-0.24
Rot. Bonds4

About 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide

1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide (PubChem CID 175897549) has the molecular formula C14H15N7O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide
PubChem CID175897549
Molecular FormulaC14H15N7O2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide
SMILESC[C@@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1)n1cc(C(N)=O)nn1
InChIInChI=1S/C14H15N7O2/c1-7(21-6-11(12(15)22)18-19-21)9-3-16-14(17-4-9)20-5-8-2-10(8)13(20)23/h3-4,6-8,10H,2,5H2,1H3,(H2,15,22)/t7-,8+,10+/m0/s1
InChIKeyRHYVIROODKUISR-QXFUBDJGSA-N
XLogP-0.24
TPSA119.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide (CID 175897549) is 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide is C[C@@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1)n1cc(C(N)=O)nn1.
What is the InChIKey of 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide?
The InChIKey is RHYVIROODKUISR-QXFUBDJGSA-N. The full InChI is InChI=1S/C14H15N7O2/c1-7(21-6-11(12(15)22)18-19-21)9-3-16-14(17-4-9)20-5-8-2-10(8)13(20)23/h3-4,6-8,10H,2,5H2,1H3,(H2,15,22)/t7-,8+,10+/m0/s1.
What are the key properties of 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide?
1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide has a molecular weight of 313.32 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 175897549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).