2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide

C13H13IN4O — CID 136535082

IUPAC2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide
SMILESO=C(NC1(c2ncn[nH]2)CCC1)c1ccccc1I
InChIInChI=1S/C13H13IN4O/c14-10-5-2-1-4-9(10)11(19)17-13(6-3-7-13)12-15-8-16-18-12/h1-2,4-5,8H,3,6-7H2,(H,17,19)(H,15,16,18)
InChIKeyGLYRQOHEIBQAJL-UHFFFAOYSA-N
MW368.18 g/mol
LogP2.22
Rot. Bonds3

About 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide

2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide (PubChem CID 136535082) has the molecular formula C13H13IN4O and a molecular weight of 368.18 g/mol. Its IUPAC name is 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide
PubChem CID136535082
Molecular FormulaC13H13IN4O
Molecular Weight368.18 g/mol
Exact Mass368.01
IUPAC Name2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide
SMILESO=C(NC1(c2ncn[nH]2)CCC1)c1ccccc1I
InChIInChI=1S/C13H13IN4O/c14-10-5-2-1-4-9(10)11(19)17-13(6-3-7-13)12-15-8-16-18-12/h1-2,4-5,8H,3,6-7H2,(H,17,19)(H,15,16,18)
InChIKeyGLYRQOHEIBQAJL-UHFFFAOYSA-N
XLogP2.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.22
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 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide?
The IUPAC name of 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide (CID 136535082) is 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide.
What is the SMILES notation for 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide?
The canonical SMILES for 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide is O=C(NC1(c2ncn[nH]2)CCC1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide?
The InChIKey is GLYRQOHEIBQAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O/c14-10-5-2-1-4-9(10)11(19)17-13(6-3-7-13)12-15-8-16-18-12/h1-2,4-5,8H,3,6-7H2,(H,17,19)(H,15,16,18).
What are the key properties of 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide?
2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide has a molecular weight of 368.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide is sourced from PubChem (CID 136535082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).