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

C17H12ClIN4 — CID 136904917

IUPAC(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccccc1[C@H]1C=C(c2ccc(I)cc2)Nc2ncnn21
InChIInChI=1S/C17H12ClIN4/c18-14-4-2-1-3-13(14)16-9-15(11-5-7-12(19)8-6-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22)/t16-/m1/s1
InChIKeyIHDYJEZGSWTDDA-MRXNPFEDSA-N
MW434.67 g/mol
LogP4.59
Rot. Bonds2

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

(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136904917) has the molecular formula C17H12ClIN4 and a molecular weight of 434.67 g/mol. Its IUPAC name is (7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136904917
Molecular FormulaC17H12ClIN4
Molecular Weight434.67 g/mol
Exact Mass433.98
IUPAC Name(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccccc1[C@H]1C=C(c2ccc(I)cc2)Nc2ncnn21
InChIInChI=1S/C17H12ClIN4/c18-14-4-2-1-3-13(14)16-9-15(11-5-7-12(19)8-6-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22)/t16-/m1/s1
InChIKeyIHDYJEZGSWTDDA-MRXNPFEDSA-N
XLogP4.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-(2-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135617920
(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736441
(7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708866
(7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736430
7-(2,3-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3527814
7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4086047
(7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708822
7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3335867
(7R)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708920
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
2-[(7R)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
CID 136829120
(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1109719

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136904917) is (7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccccc1[C@H]1C=C(c2ccc(I)cc2)Nc2ncnn21.
What is the InChIKey of (7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IHDYJEZGSWTDDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12ClIN4/c18-14-4-2-1-3-13(14)16-9-15(11-5-7-12(19)8-6-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22)/t16-/m1/s1.
What are the key properties of (7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 434.67 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136904917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).