[5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol

C16H21N3O — CID 82210815

IUPAC[5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
SMILESC=C(C)Cn1nnc(CO)c1CCc1ccc(C)cc1
InChIInChI=1S/C16H21N3O/c1-12(2)10-19-16(15(11-20)17-18-19)9-8-14-6-4-13(3)5-7-14/h4-7,20H,1,8-11H2,2-3H3
InChIKeyPGOAGHDENCUVKP-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.44
Rot. Bonds6

About [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol

[5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol (PubChem CID 82210815) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
PubChem CID82210815
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name[5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
SMILESC=C(C)Cn1nnc(CO)c1CCc1ccc(C)cc1
InChIInChI=1S/C16H21N3O/c1-12(2)10-19-16(15(11-20)17-18-19)9-8-14-6-4-13(3)5-7-14/h4-7,20H,1,8-11H2,2-3H3
InChIKeyPGOAGHDENCUVKP-UHFFFAOYSA-N
XLogP2.44
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol
CID 98824391
[1-ethyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanamine
CID 82207508
[5-[(2-methoxyphenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210779
[5-[(3-methoxyphenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210785
2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide
CID 82211365
[5-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyltriazol-4-yl]methanol
CID 82207395
[1-(2-methylprop-2-enyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82210644
[1-(3-methylbutyl)-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanamine
CID 82208453
[5-[2-(3,4-dimethoxyphenyl)ethyl]-1-propyltriazol-4-yl]methanol
CID 82205067
3-[5-methyl-1-(2-methylprop-2-enyl)triazol-4-yl]propan-1-ol
CID 82210946
[1-(2-methylprop-2-enyl)-5-[(E)-2-phenylethenyl]triazol-4-yl]methanol
CID 82210830
[1-(2,4-dimethylphenyl)-5-(2-phenylethyl)triazol-4-yl]methanol
CID 94938536

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol?
The IUPAC name of [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol (CID 82210815) is [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol.
What is the SMILES notation for [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol?
The canonical SMILES for [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol is C=C(C)Cn1nnc(CO)c1CCc1ccc(C)cc1.
What is the InChIKey of [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol?
The InChIKey is PGOAGHDENCUVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12(2)10-19-16(15(11-20)17-18-19)9-8-14-6-4-13(3)5-7-14/h4-7,20H,1,8-11H2,2-3H3.
What are the key properties of [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol?
[5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol has a molecular weight of 271.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol is sourced from PubChem (CID 82210815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).