N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H13IN6O — CID 56766287

IUPACN-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(I)cc2)cnc2nc(-c3ccncc3)nn12
InChIInChI=1S/C18H13IN6O/c1-11-15(17(26)22-14-4-2-13(19)3-5-14)10-21-18-23-16(24-25(11)18)12-6-8-20-9-7-12/h2-10H,1H3,(H,22,26)
InChIKeyJSKQATMCCLOUME-UHFFFAOYSA-N
MW456.25 g/mol
LogP3.35
Rot. Bonds3

About N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 56766287) has the molecular formula C18H13IN6O and a molecular weight of 456.25 g/mol. Its IUPAC name is N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID56766287
Molecular FormulaC18H13IN6O
Molecular Weight456.25 g/mol
Exact Mass456.02
IUPAC NameN-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(I)cc2)cnc2nc(-c3ccncc3)nn12
InChIInChI=1S/C18H13IN6O/c1-11-15(17(26)22-14-4-2-13(19)3-5-14)10-21-18-23-16(24-25(11)18)12-6-8-20-9-7-12/h2-10H,1H3,(H,22,26)
InChIKeyJSKQATMCCLOUME-UHFFFAOYSA-N
XLogP3.35
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 56766287) is N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(I)cc2)cnc2nc(-c3ccncc3)nn12.
What is the InChIKey of N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JSKQATMCCLOUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN6O/c1-11-15(17(26)22-14-4-2-13(19)3-5-14)10-21-18-23-16(24-25(11)18)12-6-8-20-9-7-12/h2-10H,1H3,(H,22,26).
What are the key properties of N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 456.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-7-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 56766287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).