3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol

C17H25N3O2 — CID 82209802

IUPAC3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol
SMILESCc1ccc(OCCCCn2nnc(CCCO)c2C)cc1
InChIInChI=1S/C17H25N3O2/c1-14-7-9-16(10-8-14)22-13-4-3-11-20-15(2)17(18-19-20)6-5-12-21/h7-10,21H,3-6,11-13H2,1-2H3
InChIKeyHKINJXBANTWKMF-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.68
Rot. Bonds9

About 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol

3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol (PubChem CID 82209802) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol
PubChem CID82209802
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol
SMILESCc1ccc(OCCCCn2nnc(CCCO)c2C)cc1
InChIInChI=1S/C17H25N3O2/c1-14-7-9-16(10-8-14)22-13-4-3-11-20-15(2)17(18-19-20)6-5-12-21/h7-10,21H,3-6,11-13H2,1-2H3
InChIKeyHKINJXBANTWKMF-UHFFFAOYSA-N
XLogP2.68
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid
CID 94945234
[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine
CID 94945312
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
[1-[2-(4-chlorophenoxy)ethyl]-5-methyltriazol-4-yl]methanol
CID 82209227
2-[4-(hydroxymethyl)-5-[(4-methylphenoxy)methyl]triazol-1-yl]ethanol
CID 82210031
2-(1-butyl-5-methyltriazol-4-yl)ethanol
CID 82205579
[5-tert-butyl-1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209200
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete
CID 143535983
3-[5-methyl-1-(2-methylprop-2-enyl)triazol-4-yl]propan-1-ol
CID 82210946
methyl acetate;6-(4-methylphenoxy)hexan-1-ol
CID 144725610
[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol?
The IUPAC name of 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol (CID 82209802) is 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol is Cc1ccc(OCCCCn2nnc(CCCO)c2C)cc1.
What is the InChIKey of 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol?
The InChIKey is HKINJXBANTWKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-14-7-9-16(10-8-14)22-13-4-3-11-20-15(2)17(18-19-20)6-5-12-21/h7-10,21H,3-6,11-13H2,1-2H3.
What are the key properties of 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol?
3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol has a molecular weight of 303.41 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol is sourced from PubChem (CID 82209802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).