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

C18H14ClIN4 — CID 4086047

IUPAC7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccc(I)cc1)N2
InChIInChI=1S/C18H14ClIN4/c1-11-21-18-22-16(12-6-8-13(20)9-7-12)10-17(24(18)23-11)14-4-2-3-5-15(14)19/h2-10,17H,1H3,(H,21,22,23)
InChIKeyJJPVKLOYBZUDFZ-UHFFFAOYSA-N
MW448.70 g/mol
LogP4.90
Rot. Bonds2

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

7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4086047) has the molecular formula C18H14ClIN4 and a molecular weight of 448.70 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4086047
Molecular FormulaC18H14ClIN4
Molecular Weight448.70 g/mol
Exact Mass448.00
IUPAC Name7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccc(I)cc1)N2
InChIInChI=1S/C18H14ClIN4/c1-11-21-18-22-16(12-6-8-13(20)9-7-12)10-17(24(18)23-11)14-4-2-3-5-15(14)19/h2-10,17H,1H3,(H,21,22,23)
InChIKeyJJPVKLOYBZUDFZ-UHFFFAOYSA-N
XLogP4.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.70
LogP ≤ 54.90
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-(2,4-dichlorophenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904867
(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904917
(7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904880
(7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136878366
N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 135970570
7-[2-(difluoromethoxy)phenyl]-2-methyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4084374
(7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904878
4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride
CID 4278030
(7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708866
N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 135970586
(7S)-7-(2-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135617920
7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3784860

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4086047) is 7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccc(I)cc1)N2.
What is the InChIKey of 7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JJPVKLOYBZUDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClIN4/c1-11-21-18-22-16(12-6-8-13(20)9-7-12)10-17(24(18)23-11)14-4-2-3-5-15(14)19/h2-10,17H,1H3,(H,21,22,23).
What are the key properties of 7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 448.70 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4086047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).