2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid

C12H11IN4O4 — CID 21381427

IUPAC2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
SMILESCOc1cc(/C=N\n2cnnc2)cc(I)c1OCC(=O)O
InChIInChI=1S/C12H11IN4O4/c1-20-10-3-8(4-16-17-6-14-15-7-17)2-9(13)12(10)21-5-11(18)19/h2-4,6-7H,5H2,1H3,(H,18,19)/b16-4-
InChIKeyXGSIGXQNLRSEFZ-XRVIQIRUSA-N
MW402.15 g/mol
LogP1.24
Rot. Bonds6

About 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid

2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid (PubChem CID 21381427) has the molecular formula C12H11IN4O4 and a molecular weight of 402.15 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
PubChem CID21381427
Molecular FormulaC12H11IN4O4
Molecular Weight402.15 g/mol
Exact Mass401.98
IUPAC Name2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
SMILESCOc1cc(/C=N\n2cnnc2)cc(I)c1OCC(=O)O
InChIInChI=1S/C12H11IN4O4/c1-20-10-3-8(4-16-17-6-14-15-7-17)2-9(13)12(10)21-5-11(18)19/h2-4,6-7H,5H2,1H3,(H,18,19)/b16-4-
InChIKeyXGSIGXQNLRSEFZ-XRVIQIRUSA-N
XLogP1.24
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 51.24
H-Bond Donors ≤ 51
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

2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126066077
2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile
CID 5348924
2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid
CID 23935614
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250
2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 73253800
2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126248591
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126300750
2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126095539
4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid
CID 23851912
2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124583365
2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126149843
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5076741

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid (CID 21381427) is 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid is COc1cc(/C=N\n2cnnc2)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid?
The InChIKey is XGSIGXQNLRSEFZ-XRVIQIRUSA-N. The full InChI is InChI=1S/C12H11IN4O4/c1-20-10-3-8(4-16-17-6-14-15-7-17)2-9(13)12(10)21-5-11(18)19/h2-4,6-7H,5H2,1H3,(H,18,19)/b16-4-.
What are the key properties of 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid?
2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid has a molecular weight of 402.15 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 21381427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).