8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine

C19H18IN9 — CID 11598513

IUPAC8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCC(c1nnn(-c2cccc(I)c2)n1)N1CCCn2c(-c3ccncc3)nnc21
InChIInChI=1S/C19H18IN9/c1-13(17-22-26-29(25-17)16-5-2-4-15(20)12-16)27-10-3-11-28-18(23-24-19(27)28)14-6-8-21-9-7-14/h2,4-9,12-13H,3,10-11H2,1H3
InChIKeySZOBTIJQKLEDAK-UHFFFAOYSA-N
MW499.32 g/mol
LogP2.89
Rot. Bonds4

About 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine

8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 11598513) has the molecular formula C19H18IN9 and a molecular weight of 499.32 g/mol. Its IUPAC name is 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID11598513
Molecular FormulaC19H18IN9
Molecular Weight499.32 g/mol
Exact Mass499.07
IUPAC Name8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCC(c1nnn(-c2cccc(I)c2)n1)N1CCCn2c(-c3ccncc3)nnc21
InChIInChI=1S/C19H18IN9/c1-13(17-22-26-29(25-17)16-5-2-4-15(20)12-16)27-10-3-11-28-18(23-24-19(27)28)14-6-8-21-9-7-14/h2,4-9,12-13H,3,10-11H2,1H3
InChIKeySZOBTIJQKLEDAK-UHFFFAOYSA-N
XLogP2.89
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine 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 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (CID 11598513) is 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is CC(c1nnn(-c2cccc(I)c2)n1)N1CCCn2c(-c3ccncc3)nnc21.
What is the InChIKey of 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is SZOBTIJQKLEDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN9/c1-13(17-22-26-29(25-17)16-5-2-4-15(20)12-16)27-10-3-11-28-18(23-24-19(27)28)14-6-8-21-9-7-14/h2,4-9,12-13H,3,10-11H2,1H3.
What are the key properties of 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 499.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 11598513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).