3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C11H11IN4O — CID 71918651

IUPAC3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1c(I)cccc1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H11IN4O/c1-7-8(3-2-4-9(7)12)11(17)13-5-10-14-6-15-16-10/h2-4,6H,5H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyVQYXTTDZTHVQBU-UHFFFAOYSA-N
MW342.14 g/mol
LogP1.65
Rot. Bonds3

About 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 71918651) has the molecular formula C11H11IN4O and a molecular weight of 342.14 g/mol. Its IUPAC name is 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID71918651
Molecular FormulaC11H11IN4O
Molecular Weight342.14 g/mol
Exact Mass342.00
IUPAC Name3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1c(I)cccc1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H11IN4O/c1-7-8(3-2-4-9(7)12)11(17)13-5-10-14-6-15-16-10/h2-4,6H,5H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyVQYXTTDZTHVQBU-UHFFFAOYSA-N
XLogP1.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 71918651) is 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is Cc1c(I)cccc1C(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is VQYXTTDZTHVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O/c1-7-8(3-2-4-9(7)12)11(17)13-5-10-14-6-15-16-10/h2-4,6H,5H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 342.14 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 71918651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).