1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole

C16H21N3O2 — CID 2199894

IUPAC1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole
SMILESC/C=C/c1ccc(OCCCCn2cncn2)c(OC)c1
InChIInChI=1S/C16H21N3O2/c1-3-6-14-7-8-15(16(11-14)20-2)21-10-5-4-9-19-13-17-12-18-19/h3,6-8,11-13H,4-5,9-10H2,1-2H3/b6-3+
InChIKeyISTNJRODFRHLQG-ZZXKWVIFSA-N
MW287.36 g/mol
LogP3.18
Rot. Bonds8

About 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole

1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole (PubChem CID 2199894) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole
PubChem CID2199894
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole
SMILESC/C=C/c1ccc(OCCCCn2cncn2)c(OC)c1
InChIInChI=1S/C16H21N3O2/c1-3-6-14-7-8-15(16(11-14)20-2)21-10-5-4-9-19-13-17-12-18-19/h3,6-8,11-13H,4-5,9-10H2,1-2H3/b6-3+
InChIKeyISTNJRODFRHLQG-ZZXKWVIFSA-N
XLogP3.18
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
1-[4-(3,5-dimethylphenoxy)butyl]-1H-1,2,4-triazole
CID 2199037
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4725761
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
1-[3-(4-Phenylphenoxy)propyl]-1,2,4-triazole
CID 2199160
1-{2-[2-(4-biphenylyloxy)ethoxy]ethyl}-1H-1,2,4-triazole
CID 2199683
1-(2-{2-[4-(benzyloxy)phenoxy]ethoxy}ethyl)-1H-1,2,4-triazole
CID 2199936
1-[2-[2-[3-(Trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole
CID 2199944
1H-1,2,4-Triazole, 1-[3-[4-(phenylmethoxy)phenoxy]propyl]-
CID 2199997
N-[(E)-(3-ethoxy-4-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5350331
N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 6858398
1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole
CID 25170485

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole?
The IUPAC name of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole (CID 2199894) is 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole is C/C=C/c1ccc(OCCCCn2cncn2)c(OC)c1.
What is the InChIKey of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole?
The InChIKey is ISTNJRODFRHLQG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-6-14-7-8-15(16(11-14)20-2)21-10-5-4-9-19-13-17-12-18-19/h3,6-8,11-13H,4-5,9-10H2,1-2H3/b6-3+.
What are the key properties of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole?
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole has a molecular weight of 287.36 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-1,2,4-triazole is sourced from PubChem (CID 2199894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).