N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide

C15H19N5O2 — CID 120566581

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
SMILESNCc1nc(-c2ccc(NC(=O)C3CCCCO3)cc2)n[nH]1
InChIInChI=1S/C15H19N5O2/c16-9-13-18-14(20-19-13)10-4-6-11(7-5-10)17-15(21)12-3-1-2-8-22-12/h4-7,12H,1-3,8-9,16H2,(H,17,21)(H,18,19,20)
InChIKeyQNFPJVXKIGQQLI-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.44
Rot. Bonds4

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide (PubChem CID 120566581) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
PubChem CID120566581
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
SMILESNCc1nc(-c2ccc(NC(=O)C3CCCCO3)cc2)n[nH]1
InChIInChI=1S/C15H19N5O2/c16-9-13-18-14(20-19-13)10-4-6-11(7-5-10)17-15(21)12-3-1-2-8-22-12/h4-7,12H,1-3,8-9,16H2,(H,17,21)(H,18,19,20)
InChIKeyQNFPJVXKIGQQLI-UHFFFAOYSA-N
XLogP1.44
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxolane-3-carboxamide
CID 120566585
N-[4-(aminomethyl)phenyl]oxane-2-carboxamide
CID 62214191
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
CID 120566270
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(oxolan-2-ylmethoxy)propanamide
CID 120566641
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide
CID 120566843
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 120566639
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 120566139
N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120566792

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide (CID 120566581) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide is NCc1nc(-c2ccc(NC(=O)C3CCCCO3)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide?
The InChIKey is QNFPJVXKIGQQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c16-9-13-18-14(20-19-13)10-4-6-11(7-5-10)17-15(21)12-3-1-2-8-22-12/h4-7,12H,1-3,8-9,16H2,(H,17,21)(H,18,19,20).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 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]oxane-2-carboxamide is sourced from PubChem (CID 120566581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).