[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol

C18H27N3O — CID 82208060

IUPAC[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C18H27N3O/c1-4-5-6-7-8-11-21-18(17(13-22)19-20-21)16-10-9-14(2)15(3)12-16/h9-10,12,22H,4-8,11,13H2,1-3H3
InChIKeyVIZFLQDMEWBGSP-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.02
Rot. Bonds8

About [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol

[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol (PubChem CID 82208060) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
PubChem CID82208060
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C18H27N3O/c1-4-5-6-7-8-11-21-18(17(13-22)19-20-21)16-10-9-14(2)15(3)12-16/h9-10,12,22H,4-8,11,13H2,1-3H3
InChIKeyVIZFLQDMEWBGSP-UHFFFAOYSA-N
XLogP4.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.02
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
[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol
CID 82208036
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
CID 82208048
[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82205346
[5-(4-tert-butylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205705
2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 82211263
(1-hexyl-5-pyridin-3-yltriazol-4-yl)methanol
CID 82206041
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82208051
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
[5-(2-chlorophenyl)-1-pentyltriazol-4-yl]methanol
CID 82205745

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol?
The IUPAC name of [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol (CID 82208060) is [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol.
What is the SMILES notation for [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol?
The canonical SMILES for [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol is CCCCCCCn1nnc(CO)c1-c1ccc(C)c(C)c1.
What is the InChIKey of [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol?
The InChIKey is VIZFLQDMEWBGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-4-5-6-7-8-11-21-18(17(13-22)19-20-21)16-10-9-14(2)15(3)12-16/h9-10,12,22H,4-8,11,13H2,1-3H3.
What are the key properties of [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol?
[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol has a molecular weight of 301.43 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol is sourced from PubChem (CID 82208060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).