5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide

C12H12ClIN4O3 — CID 104817412

IUPAC5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide
SMILESCCOc1n[nH]c(NC(=O)c2cc(Cl)c(I)cc2OC)n1
InChIInChI=1S/C12H12ClIN4O3/c1-3-21-12-16-11(17-18-12)15-10(19)6-4-7(13)8(14)5-9(6)20-2/h4-5H,3H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyLPRKAMWKAFYSNN-UHFFFAOYSA-N
MW422.61 g/mol
LogP2.72
Rot. Bonds5

About 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide

5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide (PubChem CID 104817412) has the molecular formula C12H12ClIN4O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide
PubChem CID104817412
Molecular FormulaC12H12ClIN4O3
Molecular Weight422.61 g/mol
Exact Mass421.96
IUPAC Name5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide
SMILESCCOc1n[nH]c(NC(=O)c2cc(Cl)c(I)cc2OC)n1
InChIInChI=1S/C12H12ClIN4O3/c1-3-21-12-16-11(17-18-12)15-10(19)6-4-7(13)8(14)5-9(6)20-2/h4-5H,3H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyLPRKAMWKAFYSNN-UHFFFAOYSA-N
XLogP2.72
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methoxybenzamide
CID 104818012
3,5-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-methoxybenzamide
CID 104817447
2,3-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817090
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methoxypyridine-4-carboxamide
CID 105064012
4,5-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1-methylpyrrole-2-carboxamide
CID 104817061
3,5-dichloro-2-iodo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83101239
5-chloro-4-iodo-2-methoxy-N-(1H-pyrazol-5-yl)benzamide
CID 61394014
2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide
CID 104818354
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 104818159
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817083
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide
CID 104818342
6-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)pyridazine-3-carboxamide
CID 114037244

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide (CID 104817412) is 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide is CCOc1n[nH]c(NC(=O)c2cc(Cl)c(I)cc2OC)n1.
What is the InChIKey of 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide?
The InChIKey is LPRKAMWKAFYSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN4O3/c1-3-21-12-16-11(17-18-12)15-10(19)6-4-7(13)8(14)5-9(6)20-2/h4-5H,3H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide?
5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide has a molecular weight of 422.61 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-iodo-2-methoxybenzamide is sourced from PubChem (CID 104817412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).