[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol

C17H25N3O — CID 82208036

IUPAC[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1-c1cccc(C)c1
InChIInChI=1S/C17H25N3O/c1-3-4-5-6-7-11-20-17(16(13-21)18-19-20)15-10-8-9-14(2)12-15/h8-10,12,21H,3-7,11,13H2,1-2H3
InChIKeyNJROHRNLXCGUIS-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.72
Rot. Bonds8

About [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol

[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol (PubChem CID 82208036) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol
PubChem CID82208036
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1-c1cccc(C)c1
InChIInChI=1S/C17H25N3O/c1-3-4-5-6-7-11-20-17(16(13-21)18-19-20)15-10-8-9-14(2)12-15/h8-10,12,21H,3-7,11,13H2,1-2H3
InChIKeyNJROHRNLXCGUIS-UHFFFAOYSA-N
XLogP3.72
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678
[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
CID 82208060
(1-hexyl-5-pyridin-3-yltriazol-4-yl)methanol
CID 82206041
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
CID 82208048
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]ethanol
CID 82210098
[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82205346
[5-(4-tert-butylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205705
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
3-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946315
[1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]methanol
CID 94943378
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82208051

Frequently Asked Questions

What is the IUPAC name of [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol?
The IUPAC name of [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol (CID 82208036) is [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol?
The canonical SMILES for [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol is CCCCCCCn1nnc(CO)c1-c1cccc(C)c1.
What is the InChIKey of [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol?
The InChIKey is NJROHRNLXCGUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-4-5-6-7-11-20-17(16(13-21)18-19-20)15-10-8-9-14(2)12-15/h8-10,12,21H,3-7,11,13H2,1-2H3.
What are the key properties of [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol?
[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol has a molecular weight of 287.41 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol is sourced from PubChem (CID 82208036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).