[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol

C16H21N3O3 — CID 82204654

IUPAC[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol
SMILESC=CCn1nnc(CO)c1CCCOc1ccc(OC)cc1
InChIInChI=1S/C16H21N3O3/c1-3-10-19-16(15(12-20)17-18-19)5-4-11-22-14-8-6-13(21-2)7-9-14/h3,6-9,20H,1,4-5,10-12H2,2H3
InChIKeyKBJXAUGKZHNABQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.98
Rot. Bonds9

About [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol

[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol (PubChem CID 82204654) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol
PubChem CID82204654
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol
SMILESC=CCn1nnc(CO)c1CCCOc1ccc(OC)cc1
InChIInChI=1S/C16H21N3O3/c1-3-10-19-16(15(12-20)17-18-19)5-4-11-22-14-8-6-13(21-2)7-9-14/h3,6-9,20H,1,4-5,10-12H2,2H3
InChIKeyKBJXAUGKZHNABQ-UHFFFAOYSA-N
XLogP1.98
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanol
CID 94944971
[1-[2-(4-chlorophenoxy)ethyl]-5-propyltriazol-4-yl]methanol
CID 82209233
[5-[(2,5-dimethylphenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol
CID 82204642
1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid
CID 94944606
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid
CID 94945234
1-[2-(4-methoxyphenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 78805030
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole
CID 90091461
3-[5-[(4-ethoxyphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946321
1-methoxy-4-(4-pent-4-enoxyphenoxy)benzene
CID 144875498
[5-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)triazol-4-yl]methanol
CID 82208301

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol?
The IUPAC name of [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol (CID 82204654) is [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol.
What is the SMILES notation for [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol?
The canonical SMILES for [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol is C=CCn1nnc(CO)c1CCCOc1ccc(OC)cc1.
What is the InChIKey of [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol?
The InChIKey is KBJXAUGKZHNABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-10-19-16(15(12-20)17-18-19)5-4-11-22-14-8-6-13(21-2)7-9-14/h3,6-9,20H,1,4-5,10-12H2,2H3.
What are the key properties of [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol?
[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol has a molecular weight of 303.36 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol is sourced from PubChem (CID 82204654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).