1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole

C16H14IN3O — CID 169095528

IUPAC1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
SMILESIc1ccc(Cn2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C16H14IN3O/c17-14-8-6-13(7-9-14)10-20-11-15(18-19-20)12-21-16-4-2-1-3-5-16/h1-9,11H,10,12H2
InChIKeyKHGWJVZHYYBYBA-UHFFFAOYSA-N
MW391.21 g/mol
LogP3.51
Rot. Bonds5

About 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole

1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole (PubChem CID 169095528) has the molecular formula C16H14IN3O and a molecular weight of 391.21 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
PubChem CID169095528
Molecular FormulaC16H14IN3O
Molecular Weight391.21 g/mol
Exact Mass391.02
IUPAC Name1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
SMILESIc1ccc(Cn2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C16H14IN3O/c17-14-8-6-13(7-9-14)10-20-11-15(18-19-20)12-21-16-4-2-1-3-5-16/h1-9,11H,10,12H2
InChIKeyKHGWJVZHYYBYBA-UHFFFAOYSA-N
XLogP3.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-phenylmethanone
CID 134818047
1-benzyl-4-[(2-bromophenoxy)methyl]triazole
CID 132505108
2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile
CID 135398345
2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 135398305
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole
CID 45378743
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
1,4-dibenzyltriazole
CID 56663361
1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole
CID 146164912
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole?
The IUPAC name of 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole (CID 169095528) is 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole?
The canonical SMILES for 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole is Ic1ccc(Cn2cc(COc3ccccc3)nn2)cc1.
What is the InChIKey of 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole?
The InChIKey is KHGWJVZHYYBYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O/c17-14-8-6-13(7-9-14)10-20-11-15(18-19-20)12-21-16-4-2-1-3-5-16/h1-9,11H,10,12H2.
What are the key properties of 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole?
1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole has a molecular weight of 391.21 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole is sourced from PubChem (CID 169095528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).