2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid

C12H12IN3O3 — CID 82995560

IUPAC2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid
SMILESCCn1ncnc1COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H12IN3O3/c1-2-16-11(14-7-15-16)6-19-10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyNARGOCQSQVQDJX-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.18
Rot. Bonds5

About 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid

2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid (PubChem CID 82995560) has the molecular formula C12H12IN3O3 and a molecular weight of 373.15 g/mol. Its IUPAC name is 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid
PubChem CID82995560
Molecular FormulaC12H12IN3O3
Molecular Weight373.15 g/mol
Exact Mass372.99
IUPAC Name2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid
SMILESCCn1ncnc1COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H12IN3O3/c1-2-16-11(14-7-15-16)6-19-10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyNARGOCQSQVQDJX-UHFFFAOYSA-N
XLogP2.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
CID 81445652
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid
CID 82991140
5-iodo-2-pentoxybenzoic acid
CID 82996012
5-iodo-2-propoxybenzoic acid
CID 10804556
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929
2-chloro-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 113276840
2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875
3-[5-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098685
5-iodo-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 82995712
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid
CID 82991397
5-iodo-2-(2-methylbutoxy)benzoic acid
CID 82995336
5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 112587928

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid?
The IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid (CID 82995560) is 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid?
The canonical SMILES for 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid is CCn1ncnc1COc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid?
The InChIKey is NARGOCQSQVQDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O3/c1-2-16-11(14-7-15-16)6-19-10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid?
2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid has a molecular weight of 373.15 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid is sourced from PubChem (CID 82995560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).