7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine

C23H16ClN5O — CID 66498301

IUPAC7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(COc2ccc(-c3ccnc4nc(-c5cccnc5)nn34)cc2)cc1
InChIInChI=1S/C23H16ClN5O/c24-19-7-3-16(4-8-19)15-30-20-9-5-17(6-10-20)21-11-13-26-23-27-22(28-29(21)23)18-2-1-12-25-14-18/h1-14H,15H2
InChIKeyKVVSABPMVTXKSE-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.09
Rot. Bonds5

About 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66498301) has the molecular formula C23H16ClN5O and a molecular weight of 413.87 g/mol. Its IUPAC name is 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66498301
Molecular FormulaC23H16ClN5O
Molecular Weight413.87 g/mol
Exact Mass413.10
IUPAC Name7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(COc2ccc(-c3ccnc4nc(-c5cccnc5)nn34)cc2)cc1
InChIInChI=1S/C23H16ClN5O/c24-19-7-3-16(4-8-19)15-30-20-9-5-17(6-10-20)21-11-13-26-23-27-22(28-29(21)23)18-2-1-12-25-14-18/h1-14H,15H2
InChIKeyKVVSABPMVTXKSE-UHFFFAOYSA-N
XLogP5.09
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-chlorophenyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497872
2-phenyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498307
7-(4-phenylphenyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497848
2-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498295
2-(4-methoxyphenyl)-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498210
2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491550
methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491924
7-pyridin-2-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497841
2-(phenoxymethyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110205345
2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491543
7-(4-methoxyphenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497840
(2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanamine
CID 103317716

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66498301) is 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc(COc2ccc(-c3ccnc4nc(-c5cccnc5)nn34)cc2)cc1.
What is the InChIKey of 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KVVSABPMVTXKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O/c24-19-7-3-16(4-8-19)15-30-20-9-5-17(6-10-20)21-11-13-26-23-27-22(28-29(21)23)18-2-1-12-25-14-18/h1-14H,15H2.
What are the key properties of 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 413.87 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66498301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).