N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide

C12H18N4O — CID 113252233

IUPACN-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCC(NC(=O)C1C2CCCCC21)c1ncn[nH]1
InChIInChI=1S/C12H18N4O/c1-7(11-13-6-14-16-11)15-12(17)10-8-4-2-3-5-9(8)10/h6-10H,2-5H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyTYPLRCYAMFNYEB-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.42
Rot. Bonds3

About N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide

N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 113252233) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID113252233
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCC(NC(=O)C1C2CCCCC21)c1ncn[nH]1
InChIInChI=1S/C12H18N4O/c1-7(11-13-6-14-16-11)15-12(17)10-8-4-2-3-5-9(8)10/h6-10H,2-5H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyTYPLRCYAMFNYEB-UHFFFAOYSA-N
XLogP1.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide (CID 113252233) is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide is CC(NC(=O)C1C2CCCCC21)c1ncn[nH]1.
What is the InChIKey of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is TYPLRCYAMFNYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-7(11-13-6-14-16-11)15-12(17)10-8-4-2-3-5-9(8)10/h6-10H,2-5H2,1H3,(H,15,17)(H,13,14,16).
What are the key properties of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide?
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 113252233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).