N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide

C18H24N6O — CID 122081209

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESNCc1nc(-c2ccc(NC(=O)CC3CC4CCC(C3)N4)cc2)n[nH]1
InChIInChI=1S/C18H24N6O/c19-10-16-22-18(24-23-16)12-1-3-13(4-2-12)21-17(25)9-11-7-14-5-6-15(8-11)20-14/h1-4,11,14-15,20H,5-10,19H2,(H,21,25)(H,22,23,24)
InChIKeyFIMOWLQKMOPGCF-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.79
Rot. Bonds5

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide (PubChem CID 122081209) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
PubChem CID122081209
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESNCc1nc(-c2ccc(NC(=O)CC3CC4CCC(C3)N4)cc2)n[nH]1
InChIInChI=1S/C18H24N6O/c19-10-16-22-18(24-23-16)12-1-3-13(4-2-12)21-17(25)9-11-7-14-5-6-15(8-11)20-14/h1-4,11,14-15,20H,5-10,19H2,(H,21,25)(H,22,23,24)
InChIKeyFIMOWLQKMOPGCF-UHFFFAOYSA-N
XLogP1.79
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide (CID 122081209) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide is NCc1nc(-c2ccc(NC(=O)CC3CC4CCC(C3)N4)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide?
The InChIKey is FIMOWLQKMOPGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c19-10-16-22-18(24-23-16)12-1-3-13(4-2-12)21-17(25)9-11-7-14-5-6-15(8-11)20-14/h1-4,11,14-15,20H,5-10,19H2,(H,21,25)(H,22,23,24).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide has a molecular weight of 340.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide is sourced from PubChem (CID 122081209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).