N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide

C14H19N5O — CID 47125250

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
SMILESCC(NC(=O)Cn1cnnc1C#N)C1CC2CCC1C2
InChIInChI=1S/C14H19N5O/c1-9(12-5-10-2-3-11(12)4-10)17-14(20)7-19-8-16-18-13(19)6-15/h8-12H,2-5,7H2,1H3,(H,17,20)
InChIKeyPKQRVFILXQPGKP-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.09
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide (PubChem CID 47125250) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
PubChem CID47125250
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
SMILESCC(NC(=O)Cn1cnnc1C#N)C1CC2CCC1C2
InChIInChI=1S/C14H19N5O/c1-9(12-5-10-2-3-11(12)4-10)17-14(20)7-19-8-16-18-13(19)6-15/h8-12H,2-5,7H2,1H3,(H,17,20)
InChIKeyPKQRVFILXQPGKP-UHFFFAOYSA-N
XLogP1.09
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide (CID 47125250) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide is CC(NC(=O)Cn1cnnc1C#N)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The InChIKey is PKQRVFILXQPGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-9(12-5-10-2-3-11(12)4-10)17-14(20)7-19-8-16-18-13(19)6-15/h8-12H,2-5,7H2,1H3,(H,17,20).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide has a molecular weight of 273.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 47125250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).