N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide

C23H16Cl2N6O — CID 135970584

IUPACN-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccc(Cl)cc1)N2)c1cccnc1
InChIInChI=1S/C23H16Cl2N6O/c24-16-9-7-14(8-10-16)19-12-20(17-5-1-2-6-18(17)25)31-23(27-19)29-22(30-31)28-21(32)15-4-3-11-26-13-15/h1-13,20H,(H2,27,28,29,30,32)
InChIKeyFHMUMMNUDDFUQE-UHFFFAOYSA-N
MW463.33 g/mol
LogP5.29
Rot. Bonds4

About N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide

N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide (PubChem CID 135970584) has the molecular formula C23H16Cl2N6O and a molecular weight of 463.33 g/mol. Its IUPAC name is N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
PubChem CID135970584
Molecular FormulaC23H16Cl2N6O
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC NameN-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccc(Cl)cc1)N2)c1cccnc1
InChIInChI=1S/C23H16Cl2N6O/c24-16-9-7-14(8-10-16)19-12-20(17-5-1-2-6-18(17)25)31-23(27-19)29-22(30-31)28-21(32)15-4-3-11-26-13-15/h1-13,20H,(H2,27,28,29,30,32)
InChIKeyFHMUMMNUDDFUQE-UHFFFAOYSA-N
XLogP5.29
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(7S)-7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 136722181
N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 135970626
N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136722077
N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 135970570
N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 136722211
N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 135970482
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970469
N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
CID 146052394
4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721883
N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 136721876

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide (CID 135970584) is N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide is O=C(Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccc(Cl)cc1)N2)c1cccnc1.
What is the InChIKey of N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide?
The InChIKey is FHMUMMNUDDFUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N6O/c24-16-9-7-14(8-10-16)19-12-20(17-5-1-2-6-18(17)25)31-23(27-19)29-22(30-31)28-21(32)15-4-3-11-26-13-15/h1-13,20H,(H2,27,28,29,30,32).
What are the key properties of N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide?
N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide has a molecular weight of 463.33 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 135970584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).