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

C24H18Cl2N4O — CID 3810990

IUPAC2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C24H18Cl2N4O/c1-31-22-5-3-2-4-19(22)21-14-20(15-6-10-17(25)11-7-15)27-24-28-23(29-30(21)24)16-8-12-18(26)13-9-16/h2-14,21H,1H3,(H,27,28,29)
InChIKeyPDCRVAJXJSCDSC-UHFFFAOYSA-N
MW449.34 g/mol
LogP6.32
Rot. Bonds4

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

2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3810990) has the molecular formula C24H18Cl2N4O and a molecular weight of 449.34 g/mol. Its IUPAC name is 2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3810990
Molecular FormulaC24H18Cl2N4O
Molecular Weight449.34 g/mol
Exact Mass448.09
IUPAC Name2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C24H18Cl2N4O/c1-31-22-5-3-2-4-19(22)21-14-20(15-6-10-17(25)11-7-15)27-24-28-23(29-30(21)24)16-8-12-18(26)13-9-16/h2-14,21H,1H3,(H,27,28,29)
InChIKeyPDCRVAJXJSCDSC-UHFFFAOYSA-N
XLogP6.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3429958
2,5-Bis(4-chlorophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3697282
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11178740
(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine; hydrochloride
CID 11212115
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 11305354
5-(4-chloro-2-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11306178
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11328374
(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-pentyl)-propyl-amine; hydrochloride
CID 11339333
5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11340607
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
CID 11341065
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-propyl)-propyl-amine
CID 11350066
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-ethyl-pentyl)-propyl-amine
CID 11383383

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3810990) is 2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(-c3ccc(Cl)cc3)nn21.
What is the InChIKey of 2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PDCRVAJXJSCDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O/c1-31-22-5-3-2-4-19(22)21-14-20(15-6-10-17(25)11-7-15)27-24-28-23(29-30(21)24)16-8-12-18(26)13-9-16/h2-14,21H,1H3,(H,27,28,29).
What are the key properties of 2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 449.34 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3810990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).