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

C14H19N5O2 — CID 120566401

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C14H19N5O2/c1-2-7-21-9-13(20)16-11-5-3-10(4-6-11)14-17-12(8-15)18-19-14/h3-6H,2,7-9,15H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyOGTYKRVINOWWNQ-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.30
Rot. Bonds7

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

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide (PubChem CID 120566401) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
PubChem CID120566401
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C14H19N5O2/c1-2-7-21-9-13(20)16-11-5-3-10(4-6-11)14-17-12(8-15)18-19-14/h3-6H,2,7-9,15H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyOGTYKRVINOWWNQ-UHFFFAOYSA-N
XLogP1.30
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride
CID 120566810
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethoxyethoxy)acetamide
CID 120567029
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 120566939
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide;hydrochloride
CID 120566938
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 120566691
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethyl-1,3-thiazol-4-yl)acetamide
CID 120566989
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide
CID 120567033
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[4-(2-methylpropyl)phenyl]acetamide;hydrochloride
CID 120567060

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide (CID 120566401) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide is CCCOCC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide?
The InChIKey is OGTYKRVINOWWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-2-7-21-9-13(20)16-11-5-3-10(4-6-11)14-17-12(8-15)18-19-14/h3-6H,2,7-9,15H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide has a molecular weight of 289.34 g/mol, XLogP of 1.30, 7 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]-2-propoxyacetamide is sourced from PubChem (CID 120566401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).