1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one

C11H11IN4O — CID 126579778

IUPAC1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2I)c1=O
InChIInChI=1S/C11H11IN4O/c1-15-11(17)16(14-13-15)9-4-2-3-8(10(9)12)7-5-6-7/h2-4,7H,5-6H2,1H3
InChIKeyPUORTKKMHPRGAO-UHFFFAOYSA-N
MW342.14 g/mol
LogP1.45
Rot. Bonds2

About 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one

1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one (PubChem CID 126579778) has the molecular formula C11H11IN4O and a molecular weight of 342.14 g/mol. Its IUPAC name is 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one
PubChem CID126579778
Molecular FormulaC11H11IN4O
Molecular Weight342.14 g/mol
Exact Mass342.00
IUPAC Name1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2I)c1=O
InChIInChI=1S/C11H11IN4O/c1-15-11(17)16(14-13-15)9-4-2-3-8(10(9)12)7-5-6-7/h2-4,7H,5-6H2,1H3
InChIKeyPUORTKKMHPRGAO-UHFFFAOYSA-N
XLogP1.45
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.45
H-Bond Donors ≤ 50
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 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one (CID 126579778) is 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C3CC3)c2I)c1=O.
What is the InChIKey of 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one?
The InChIKey is PUORTKKMHPRGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O/c1-15-11(17)16(14-13-15)9-4-2-3-8(10(9)12)7-5-6-7/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one?
1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one has a molecular weight of 342.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 126579778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).