5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole

C15H18IN3O — CID 90091461

IUPAC5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole
SMILESC=CCCCc1nnn(Cc2ccc(OC)cc2)c1I
InChIInChI=1S/C15H18IN3O/c1-3-4-5-6-14-15(16)19(18-17-14)11-12-7-9-13(20-2)10-8-12/h3,7-10H,1,4-6,11H2,2H3
InChIKeyXAKZSUGZNGFQSP-UHFFFAOYSA-N
MW383.23 g/mol
LogP3.45
Rot. Bonds7

About 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole

5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole (PubChem CID 90091461) has the molecular formula C15H18IN3O and a molecular weight of 383.23 g/mol. Its IUPAC name is 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole.

Molecular Properties

Compound Name5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole
PubChem CID90091461
Molecular FormulaC15H18IN3O
Molecular Weight383.23 g/mol
Exact Mass383.05
IUPAC Name5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole
SMILESC=CCCCc1nnn(Cc2ccc(OC)cc2)c1I
InChIInChI=1S/C15H18IN3O/c1-3-4-5-6-14-15(16)19(18-17-14)11-12-7-9-13(20-2)10-8-12/h3,7-10H,1,4-6,11H2,2H3
InChIKeyXAKZSUGZNGFQSP-UHFFFAOYSA-N
XLogP3.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
CID 102167893
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol
CID 82204654
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
4-ethenyl-1-[(4-methoxyphenyl)methyl]triazole
CID 69000286
[1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)triazol-4-yl]methanol
CID 94943302
1-hex-5-enoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 101232292
1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 86779442
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-methylethanamine
CID 112518555
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
1-but-3-enyl-4-[(4-methoxyphenyl)methyl]pyrazine-2,3-dione
CID 163351485

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole?
The IUPAC name of 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole (CID 90091461) is 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole.
What is the SMILES notation for 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole?
The canonical SMILES for 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole is C=CCCCc1nnn(Cc2ccc(OC)cc2)c1I.
What is the InChIKey of 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole?
The InChIKey is XAKZSUGZNGFQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3O/c1-3-4-5-6-14-15(16)19(18-17-14)11-12-7-9-13(20-2)10-8-12/h3,7-10H,1,4-6,11H2,2H3.
What are the key properties of 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole?
5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole has a molecular weight of 383.23 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole is sourced from PubChem (CID 90091461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).