[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine

C17H19N5O — CID 94945102

IUPAC[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine
SMILESNCc1nnn(CCCOc2ccccc2)c1-c1ccncc1
InChIInChI=1S/C17H19N5O/c18-13-16-17(14-7-9-19-10-8-14)22(21-20-16)11-4-12-23-15-5-2-1-3-6-15/h1-3,5-10H,4,11-13,18H2
InChIKeyXYTSVWFOFWXNDP-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.27
Rot. Bonds7

About [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine

[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine (PubChem CID 94945102) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine
PubChem CID94945102
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine
SMILESNCc1nnn(CCCOc2ccccc2)c1-c1ccncc1
InChIInChI=1S/C17H19N5O/c18-13-16-17(14-7-9-19-10-8-14)22(21-20-16)11-4-12-23-15-5-2-1-3-6-15/h1-3,5-10H,4,11-13,18H2
InChIKeyXYTSVWFOFWXNDP-UHFFFAOYSA-N
XLogP2.27
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-benzyl-5-pyridin-4-yltriazol-4-yl)methanamine
CID 82203160
[1-(3-methylbutyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82208441
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
4-[2-(3-phenoxypropyl)tetrazol-5-yl]pyridine
CID 655055
[1-[(2-chlorophenyl)methyl]-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82203445
[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
CID 82209707
[1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazol-4-yl]methanol
CID 94944919
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol
CID 82210377
[1-(2-propoxyphenyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 94939085
[1-(1-phenylethyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82206282
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine?
The IUPAC name of [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine (CID 94945102) is [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine.
What is the SMILES notation for [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine?
The canonical SMILES for [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine is NCc1nnn(CCCOc2ccccc2)c1-c1ccncc1.
What is the InChIKey of [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine?
The InChIKey is XYTSVWFOFWXNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c18-13-16-17(14-7-9-19-10-8-14)22(21-20-16)11-4-12-23-15-5-2-1-3-6-15/h1-3,5-10H,4,11-13,18H2.
What are the key properties of [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine?
[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine has a molecular weight of 309.37 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine is sourced from PubChem (CID 94945102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).