2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile

C18H14IN5O2 — CID 5348924

IUPAC2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C18H14IN5O2/c1-25-17-7-13(9-23-24-11-21-22-12-24)6-16(19)18(17)26-10-15-5-3-2-4-14(15)8-20/h2-7,9,11-12H,10H2,1H3/b23-9+
InChIKeyHUVOMLJWPASEPZ-NUGSKGIGSA-N
MW459.25 g/mol
LogP3.22
Rot. Bonds6

About 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile

2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 5348924) has the molecular formula C18H14IN5O2 and a molecular weight of 459.25 g/mol. Its IUPAC name is 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile
PubChem CID5348924
Molecular FormulaC18H14IN5O2
Molecular Weight459.25 g/mol
Exact Mass459.02
IUPAC Name2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C18H14IN5O2/c1-25-17-7-13(9-23-24-11-21-22-12-24)6-16(19)18(17)26-10-15-5-3-2-4-14(15)8-20/h2-7,9,11-12H,10H2,1H3/b23-9+
InChIKeyHUVOMLJWPASEPZ-NUGSKGIGSA-N
XLogP3.22
TPSA85.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
CID 4669471
(E)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6860105
2-[[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126239252
1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 91970257
2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 2721450
2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5122815
2-[[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6535033
2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 124539352
N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126373656
2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 50871398
2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126350218
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 3504760

Frequently Asked Questions

What is the IUPAC name of 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile (CID 5348924) is 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile is COc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile?
The InChIKey is HUVOMLJWPASEPZ-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H14IN5O2/c1-25-17-7-13(9-23-24-11-21-22-12-24)6-16(19)18(17)26-10-15-5-3-2-4-14(15)8-20/h2-7,9,11-12H,10H2,1H3/b23-9+.
What are the key properties of 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile?
2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 459.25 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 5348924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).