(1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C9H12N4O2 — CID 154867617

IUPAC(1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cn[nH]n1)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C9H12N4O2/c14-9(11-8-4-10-13-12-8)6-3-5-1-2-7(6)15-5/h4-7H,1-3H2,(H2,10,11,12,13,14)/t5-,6-,7+/m1/s1
InChIKeyNOLSACWMRFBULP-QYNIQEEDSA-N
MW208.22 g/mol
LogP0.31
Rot. Bonds2

About (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154867617) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154867617
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name(1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cn[nH]n1)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C9H12N4O2/c14-9(11-8-4-10-13-12-8)6-3-5-1-2-7(6)15-5/h4-7H,1-3H2,(H2,10,11,12,13,14)/t5-,6-,7+/m1/s1
InChIKeyNOLSACWMRFBULP-QYNIQEEDSA-N
XLogP0.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98850278
(1R,2S,4R)-N-[5-[(2S)-pentan-2-yl]-1H-pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98787494
(1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 128665165
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 154837433
5-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)pyridine-2-carboxylic acid
CID 126835225
N-(5-bromo-3-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 75430218
N-(3-hydroxy-6-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153395407
trans-(1R,2R)-2-(3-methylimidazol-4-yl)-N-(2H-triazol-4-yl)cyclopropane-1-carboxamide
CID 167958471
N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 166230075
trans-(1R,2R)-2-(4-methoxyphenyl)-N-(2H-triazol-4-yl)cyclopropane-1-carboxamide
CID 138027191
[(1R,3S)-3-[3-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170075539
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 154867617) is (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cn[nH]n1)[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NOLSACWMRFBULP-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H12N4O2/c14-9(11-8-4-10-13-12-8)6-3-5-1-2-7(6)15-5/h4-7H,1-3H2,(H2,10,11,12,13,14)/t5-,6-,7+/m1/s1.
What are the key properties of (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 208.22 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154867617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).