5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one

C12H15IN4O — CID 79784921

IUPAC5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
SMILESCc1cc(=O)n(Cc2ncnn2C(C)C)cc1I
InChIInChI=1S/C12H15IN4O/c1-8(2)17-11(14-7-15-17)6-16-5-10(13)9(3)4-12(16)18/h4-5,7-8H,6H2,1-3H3
InChIKeyQDKSKZCOJGDRBW-UHFFFAOYSA-N
MW358.18 g/mol
LogP1.98
Rot. Bonds3

About 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one

5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one (PubChem CID 79784921) has the molecular formula C12H15IN4O and a molecular weight of 358.18 g/mol. Its IUPAC name is 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
PubChem CID79784921
Molecular FormulaC12H15IN4O
Molecular Weight358.18 g/mol
Exact Mass358.03
IUPAC Name5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
SMILESCc1cc(=O)n(Cc2ncnn2C(C)C)cc1I
InChIInChI=1S/C12H15IN4O/c1-8(2)17-11(14-7-15-17)6-16-5-10(13)9(3)4-12(16)18/h4-5,7-8H,6H2,1-3H3
InChIKeyQDKSKZCOJGDRBW-UHFFFAOYSA-N
XLogP1.98
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
The IUPAC name of 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one (CID 79784921) is 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one.
What is the SMILES notation for 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
The canonical SMILES for 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one is Cc1cc(=O)n(Cc2ncnn2C(C)C)cc1I.
What is the InChIKey of 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
The InChIKey is QDKSKZCOJGDRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4O/c1-8(2)17-11(14-7-15-17)6-16-5-10(13)9(3)4-12(16)18/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one has a molecular weight of 358.18 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one is sourced from PubChem (CID 79784921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).