[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol

C13H17N3O2 — CID 82209490

IUPAC[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
SMILESCc1ccc(OCCCn2cc(CO)nn2)cc1
InChIInChI=1S/C13H17N3O2/c1-11-3-5-13(6-4-11)18-8-2-7-16-9-12(10-17)14-15-16/h3-6,9,17H,2,7-8,10H2,1H3
InChIKeyFICVXSXWCNSHAA-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.55
Rot. Bonds6

About [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol

[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol (PubChem CID 82209490) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
PubChem CID82209490
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
SMILESCc1ccc(OCCCn2cc(CO)nn2)cc1
InChIInChI=1S/C13H17N3O2/c1-11-3-5-13(6-4-11)18-8-2-7-16-9-12(10-17)14-15-16/h3-6,9,17H,2,7-8,10H2,1H3
InChIKeyFICVXSXWCNSHAA-UHFFFAOYSA-N
XLogP1.55
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.55
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

[1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanol
CID 62401478
N-methyl-1-[1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 62450708
[1-[2-(2,5-dimethylphenoxy)ethyl]triazol-4-yl]methanol
CID 62400540
4-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]benzenesulfonamide
CID 62402229
[1-[2-(N,4-dimethylanilino)ethyl]triazol-4-yl]methanol
CID 134375658
1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine
CID 66216655
2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid
CID 107461459
2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid
CID 107461470
4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole
CID 62394415
2-[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 62401507
4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole
CID 62394785
[1-(3-phenylpropyl)triazol-4-yl]methanol
CID 62401838

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol?
The IUPAC name of [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol (CID 82209490) is [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol is Cc1ccc(OCCCn2cc(CO)nn2)cc1.
What is the InChIKey of [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol?
The InChIKey is FICVXSXWCNSHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-11-3-5-13(6-4-11)18-8-2-7-16-9-12(10-17)14-15-16/h3-6,9,17H,2,7-8,10H2,1H3.
What are the key properties of [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol?
[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol has a molecular weight of 247.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol is sourced from PubChem (CID 82209490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).