N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C11H14N4O3 — CID 167759417

IUPACN-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H14N4O3/c16-10(9-13-11(17)15-14-9)12-3-4-1-7-5-2-6(5)8(4)18-7/h4-8H,1-3H2,(H,12,16)(H2,13,14,15,17)/t4-,5+,6-,7-,8+/m0/s1
InChIKeyNDEASBPRWOFATL-GWVFRZDISA-N
MW250.26 g/mol
LogP-0.75
Rot. Bonds3

About N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 167759417) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID167759417
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC NameN-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H14N4O3/c16-10(9-13-11(17)15-14-9)12-3-4-1-7-5-2-6(5)8(4)18-7/h4-8H,1-3H2,(H,12,16)(H2,13,14,15,17)/t4-,5+,6-,7-,8+/m0/s1
InChIKeyNDEASBPRWOFATL-GWVFRZDISA-N
XLogP-0.75
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 167759417) is N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is O=C(NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is NDEASBPRWOFATL-GWVFRZDISA-N. The full InChI is InChI=1S/C11H14N4O3/c16-10(9-13-11(17)15-14-9)12-3-4-1-7-5-2-6(5)8(4)18-7/h4-8H,1-3H2,(H,12,16)(H2,13,14,15,17)/t4-,5+,6-,7-,8+/m0/s1.
What are the key properties of N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 250.26 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167759417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).