[5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol

C13H14ClN3O2 — CID 82204645

IUPAC[5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol
SMILESC=CCn1nnc(CO)c1COc1ccccc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-2-7-17-12(11(8-18)15-16-17)9-19-13-6-4-3-5-10(13)14/h2-6,18H,1,7-9H2
InChIKeyHOSJMKRHXSGYIG-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.19
Rot. Bonds6

About [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol

[5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol (PubChem CID 82204645) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol
PubChem CID82204645
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name[5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol
SMILESC=CCn1nnc(CO)c1COc1ccccc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-2-7-17-12(11(8-18)15-16-17)9-19-13-6-4-3-5-10(13)14/h2-6,18H,1,7-9H2
InChIKeyHOSJMKRHXSGYIG-UHFFFAOYSA-N
XLogP2.19
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[(2,5-dimethylphenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol
CID 82204642
[5-[(2-methoxyphenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210779
3-[4-(hydroxymethyl)-5-[(2-methoxyphenoxy)methyl]triazol-1-yl]propan-1-ol
CID 82211554
[1-[(2-chlorophenyl)methyl]-5-(methoxymethyl)triazol-4-yl]methanol
CID 82203421
[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol
CID 82204654
[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
CID 94944035
[5-[(2-chlorophenoxy)methyl]-1-methyltriazol-4-yl]methanamine
CID 82207921
7-[(2-chlorophenoxy)methyl]-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridine
CID 11674963
7-[(2-chlorophenoxy)methyl]-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridine;hydrochloride
CID 11674962
5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205781
(5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine
CID 82204740
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol?
The IUPAC name of [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol (CID 82204645) is [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol.
What is the SMILES notation for [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol?
The canonical SMILES for [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol is C=CCn1nnc(CO)c1COc1ccccc1Cl.
What is the InChIKey of [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol?
The InChIKey is HOSJMKRHXSGYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-7-17-12(11(8-18)15-16-17)9-19-13-6-4-3-5-10(13)14/h2-6,18H,1,7-9H2.
What are the key properties of [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol?
[5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol has a molecular weight of 279.73 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol is sourced from PubChem (CID 82204645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).