N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide

C11H10ClIN4O2 — CID 9404011

IUPACN-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc(I)n2)cc1Cl
InChIInChI=1S/C11H10ClIN4O2/c1-19-9-3-2-7(4-8(9)12)15-10(18)5-17-6-14-11(13)16-17/h2-4,6H,5H2,1H3,(H,15,18)
InChIKeyZJVSUSOUQWJLKY-UHFFFAOYSA-N
MW392.58 g/mol
LogP2.18
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide

N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide (PubChem CID 9404011) has the molecular formula C11H10ClIN4O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
PubChem CID9404011
Molecular FormulaC11H10ClIN4O2
Molecular Weight392.58 g/mol
Exact Mass391.95
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc(I)n2)cc1Cl
InChIInChI=1S/C11H10ClIN4O2/c1-19-9-3-2-7(4-8(9)12)15-10(18)5-17-6-14-11(13)16-17/h2-4,6H,5H2,1H3,(H,15,18)
InChIKeyZJVSUSOUQWJLKY-UHFFFAOYSA-N
XLogP2.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide (CID 9404011) is N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide is COc1ccc(NC(=O)Cn2cnc(I)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
The InChIKey is ZJVSUSOUQWJLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClIN4O2/c1-19-9-3-2-7(4-8(9)12)15-10(18)5-17-6-14-11(13)16-17/h2-4,6H,5H2,1H3,(H,15,18).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide has a molecular weight of 392.58 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9404011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).