N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C12H18N4O — CID 47173989

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cnnc1CNC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H18N4O/c1-16-7-14-15-11(16)6-13-12(17)10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,13,17)
InChIKeyMABQSTVLKUCADM-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.87
Rot. Bonds3

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 47173989) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID47173989
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cnnc1CNC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H18N4O/c1-16-7-14-15-11(16)6-13-12(17)10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,13,17)
InChIKeyMABQSTVLKUCADM-UHFFFAOYSA-N
XLogP0.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 47173989) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is Cn1cnnc1CNC(=O)C1CC2CCC1C2.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is MABQSTVLKUCADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-16-7-14-15-11(16)6-13-12(17)10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,13,17).
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 47173989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).