N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C11H16N4O3 — CID 136794911

IUPACN-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1C2CCC(C2)C1CO)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H16N4O3/c16-4-7-5-1-2-6(3-5)8(7)12-10(17)9-13-11(18)15-14-9/h5-8,16H,1-4H2,(H,12,17)(H2,13,14,15,18)
InChIKeyVJPBGIPVZZTGEA-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.77
Rot. Bonds3

About N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 136794911) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID136794911
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC NameN-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1C2CCC(C2)C1CO)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H16N4O3/c16-4-7-5-1-2-6(3-5)8(7)12-10(17)9-13-11(18)15-14-9/h5-8,16H,1-4H2,(H,12,17)(H2,13,14,15,18)
InChIKeyVJPBGIPVZZTGEA-UHFFFAOYSA-N
XLogP-0.77
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 136794911) is N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is O=C(NC1C2CCC(C2)C1CO)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is VJPBGIPVZZTGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-4-7-5-1-2-6(3-5)8(7)12-10(17)9-13-11(18)15-14-9/h5-8,16H,1-4H2,(H,12,17)(H2,13,14,15,18).
What are the key properties of N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 252.27 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136794911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).