1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide

C14H17N5O2 — CID 79319023

IUPAC1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cn(C2CNC2)nn1
InChIInChI=1S/C14H17N5O2/c20-14(13-10-19(18-17-13)11-8-15-9-11)16-6-7-21-12-4-2-1-3-5-12/h1-5,10-11,15H,6-9H2,(H,16,20)
InChIKeyMLKFSSIVVSSUBS-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.23
Rot. Bonds6

About 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide

1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide (PubChem CID 79319023) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide
PubChem CID79319023
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cn(C2CNC2)nn1
InChIInChI=1S/C14H17N5O2/c20-14(13-10-19(18-17-13)11-8-15-9-11)16-6-7-21-12-4-2-1-3-5-12/h1-5,10-11,15H,6-9H2,(H,16,20)
InChIKeyMLKFSSIVVSSUBS-UHFFFAOYSA-N
XLogP0.23
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(azetidin-3-yl)-N-(3-methoxypropyl)triazole-4-carboxamide
CID 79316040
N-[2-(4-chlorophenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119690029
1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride
CID 119736753
N-[3-(4-methylphenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119757238
4-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-2-hydroxybutanoic acid
CID 107836254
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119822603
1-cyclohexyl-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
CID 42197797
N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119734919
N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119900688
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
1-(azetidin-3-yl)-N-[2-(3-fluorophenyl)ethyl]triazole-4-carboxamide
CID 79320078
1-(azetidin-3-yl)-N-(2-thiophen-3-ylethyl)triazole-4-carboxamide
CID 79316779

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide (CID 79319023) is 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide is O=C(NCCOc1ccccc1)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide?
The InChIKey is MLKFSSIVVSSUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c20-14(13-10-19(18-17-13)11-8-15-9-11)16-6-7-21-12-4-2-1-3-5-12/h1-5,10-11,15H,6-9H2,(H,16,20).
What are the key properties of 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide?
1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 79319023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).