[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol

C17H25N3O2 — CID 82208051

IUPAC[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1-c1ccccc1OC
InChIInChI=1S/C17H25N3O2/c1-3-4-5-6-9-12-20-17(15(13-21)18-19-20)14-10-7-8-11-16(14)22-2/h7-8,10-11,21H,3-6,9,12-13H2,1-2H3
InChIKeyZPVGBHAVKSWVJP-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.42
Rot. Bonds9

About [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol

[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol (PubChem CID 82208051) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
PubChem CID82208051
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1-c1ccccc1OC
InChIInChI=1S/C17H25N3O2/c1-3-4-5-6-9-12-20-17(15(13-21)18-19-20)14-10-7-8-11-16(14)22-2/h7-8,10-11,21H,3-6,9,12-13H2,1-2H3
InChIKeyZPVGBHAVKSWVJP-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 82208122
[1-ethyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82207271
[5-(2-chlorophenyl)-1-pentyltriazol-4-yl]methanol
CID 82205745
[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol
CID 94943947
2-[4-(aminomethyl)-5-(2-methoxyphenyl)triazol-1-yl]ethanol
CID 82210106
3-[4-(hydroxymethyl)-5-(2-methoxyphenyl)triazol-1-yl]propane-1,2-diol
CID 82210264
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
CID 82208048
[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
CID 82208060
[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678
[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol
CID 82208036
(1-hexyl-5-pyridin-3-yltriazol-4-yl)methanol
CID 82206041
3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946313

Frequently Asked Questions

What is the IUPAC name of [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol?
The IUPAC name of [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol (CID 82208051) is [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol?
The canonical SMILES for [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol is CCCCCCCn1nnc(CO)c1-c1ccccc1OC.
What is the InChIKey of [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol?
The InChIKey is ZPVGBHAVKSWVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-4-5-6-9-12-20-17(15(13-21)18-19-20)14-10-7-8-11-16(14)22-2/h7-8,10-11,21H,3-6,9,12-13H2,1-2H3.
What are the key properties of [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol?
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol has a molecular weight of 303.41 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol is sourced from PubChem (CID 82208051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).