5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C15H11IN4S — CID 5099311

IUPAC5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESIc1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C15H11IN4S/c16-11-5-3-10(4-6-11)12-8-13(14-2-1-7-21-14)20-15(19-12)17-9-18-20/h1-9,13H,(H,17,18,19)
InChIKeyVCWZLRBBMUZBQS-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.00
Rot. Bonds2

About 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 5099311) has the molecular formula C15H11IN4S and a molecular weight of 406.25 g/mol. Its IUPAC name is 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID5099311
Molecular FormulaC15H11IN4S
Molecular Weight406.25 g/mol
Exact Mass405.97
IUPAC Name5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESIc1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C15H11IN4S/c16-11-5-3-10(4-6-11)12-8-13(14-2-1-7-21-14)20-15(19-12)17-9-18-20/h1-9,13H,(H,17,18,19)
InChIKeyVCWZLRBBMUZBQS-UHFFFAOYSA-N
XLogP4.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.00
H-Bond Donors ≤ 51
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 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 5099311) is 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Ic1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VCWZLRBBMUZBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IN4S/c16-11-5-3-10(4-6-11)12-8-13(14-2-1-7-21-14)20-15(19-12)17-9-18-20/h1-9,13H,(H,17,18,19).
What are the key properties of 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 406.25 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 5099311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).