(7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H14BrIN4 — CID 136904880

IUPAC(7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C=C(c1ccc(I)cc1)N2
InChIInChI=1S/C18H14BrIN4/c1-11-21-18-22-16(12-4-8-15(20)9-5-12)10-17(24(18)23-11)13-2-6-14(19)7-3-13/h2-10,17H,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyTZKDADMXNGNNPQ-QGZVFWFLSA-N
MW493.15 g/mol
LogP5.01
Rot. Bonds2

About (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136904880) has the molecular formula C18H14BrIN4 and a molecular weight of 493.15 g/mol. Its IUPAC name is (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136904880
Molecular FormulaC18H14BrIN4
Molecular Weight493.15 g/mol
Exact Mass491.94
IUPAC Name(7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C=C(c1ccc(I)cc1)N2
InChIInChI=1S/C18H14BrIN4/c1-11-21-18-22-16(12-4-8-15(20)9-5-12)10-17(24(18)23-11)13-2-6-14(19)7-3-13/h2-10,17H,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyTZKDADMXNGNNPQ-QGZVFWFLSA-N
XLogP5.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.15
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136904880) is (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C=C(c1ccc(I)cc1)N2.
What is the InChIKey of (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is TZKDADMXNGNNPQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14BrIN4/c1-11-21-18-22-16(12-4-8-15(20)9-5-12)10-17(24(18)23-11)13-2-6-14(19)7-3-13/h2-10,17H,1H3,(H,21,22,23)/t17-/m1/s1.
What are the key properties of (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 493.15 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136904880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).