5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole

C14H14ClN3O — CID 83134477

IUPAC5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
SMILESCc1cc(OCc2ncnn2C)ccc1C#CCCl
InChIInChI=1S/C14H14ClN3O/c1-11-8-13(6-5-12(11)4-3-7-15)19-9-14-16-10-17-18(14)2/h5-6,8,10H,7,9H2,1-2H3
InChIKeyAAKXMNIESYEXDC-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.29
Rot. Bonds3

About 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole

5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole (PubChem CID 83134477) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
PubChem CID83134477
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
SMILESCc1cc(OCc2ncnn2C)ccc1C#CCCl
InChIInChI=1S/C14H14ClN3O/c1-11-8-13(6-5-12(11)4-3-7-15)19-9-14-16-10-17-18(14)2/h5-6,8,10H,7,9H2,1-2H3
InChIKeyAAKXMNIESYEXDC-UHFFFAOYSA-N
XLogP2.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-Cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile
CID 47288509
3-[(4-Benzylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 75399249
3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-ethyl-5-methyl-1,2,4-triazole
CID 75499094
5-[(5-Fluoro-2-methylphenoxy)methyl]-1-methyl-1,2,4-triazole
CID 91651257
5-[(3-Fluoro-4-methylphenoxy)methyl]-1-methyl-1,2,4-triazole
CID 107171483
3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1H-1,2,4-triazole
CID 131889183
5-[[3,5-Bis(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole
CID 60341914
Trifluoro-[5-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]boranuide
CID 65600103
5-[[4-(Chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole
CID 65602410
[2-[(2-Ethyl-1,2,4-triazol-3-yl)methoxy]-5-methylphenyl]-trifluoroboranuide
CID 65612218
5-[[4-(Chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-ethyl-1,2,4-triazole
CID 65612602
3-[5-Fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 65613335

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole (CID 83134477) is 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole is Cc1cc(OCc2ncnn2C)ccc1C#CCCl.
What is the InChIKey of 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole?
The InChIKey is AAKXMNIESYEXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-11-8-13(6-5-12(11)4-3-7-15)19-9-14-16-10-17-18(14)2/h5-6,8,10H,7,9H2,1-2H3.
What are the key properties of 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole?
5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole has a molecular weight of 275.74 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 83134477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).