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

C10H9IN4O — CID 60983434

IUPAC3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ncn[nH]1)c1cccc(I)c1
InChIInChI=1S/C10H9IN4O/c11-8-3-1-2-7(4-8)10(16)12-5-9-13-6-14-15-9/h1-4,6H,5H2,(H,12,16)(H,13,14,15)
InChIKeyNRNFYKLWGLQLBO-UHFFFAOYSA-N
MW328.11 g/mol
LogP1.34
Rot. Bonds3

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

3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 60983434) has the molecular formula C10H9IN4O and a molecular weight of 328.11 g/mol. Its IUPAC name is 3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID60983434
Molecular FormulaC10H9IN4O
Molecular Weight328.11 g/mol
Exact Mass327.98
IUPAC Name3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ncn[nH]1)c1cccc(I)c1
InChIInChI=1S/C10H9IN4O/c11-8-3-1-2-7(4-8)10(16)12-5-9-13-6-14-15-9/h1-4,6H,5H2,(H,12,16)(H,13,14,15)
InChIKeyNRNFYKLWGLQLBO-UHFFFAOYSA-N
XLogP1.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 113277765
3,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883677
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113244827
4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64530382
2,6-dichloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 61041672
N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 60982202
6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 60983185
4-ethoxy-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982282
3-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-carboxamide
CID 60982075
5-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 55021438
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461
4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982539

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 60983434) is 3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is O=C(NCc1ncn[nH]1)c1cccc(I)c1.
What is the InChIKey of 3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is NRNFYKLWGLQLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4O/c11-8-3-1-2-7(4-8)10(16)12-5-9-13-6-14-15-9/h1-4,6H,5H2,(H,12,16)(H,13,14,15).
What are the key properties of 3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 328.11 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 60983434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).