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

C24H18Cl2N4O — CID 3697282

IUPAC2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C24H18Cl2N4O/c1-31-20-12-6-16(7-13-20)22-14-21(15-2-8-18(25)9-3-15)27-24-28-23(29-30(22)24)17-4-10-19(26)11-5-17/h2-14,22H,1H3,(H,27,28,29)
InChIKeyAQFAZOZBWBGLSX-UHFFFAOYSA-N
MW449.34 g/mol
LogP6.32
Rot. Bonds4

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

2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3697282) has the molecular formula C24H18Cl2N4O and a molecular weight of 449.34 g/mol. Its IUPAC name is 2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3697282
Molecular FormulaC24H18Cl2N4O
Molecular Weight449.34 g/mol
Exact Mass448.09
IUPAC Name2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C24H18Cl2N4O/c1-31-20-12-6-16(7-13-20)22-14-21(15-2-8-18(25)9-3-15)27-24-28-23(29-30(22)24)17-4-10-19(26)11-5-17/h2-14,22H,1H3,(H,27,28,29)
InChIKeyAQFAZOZBWBGLSX-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

5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3752183
4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3786720
(7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178162653
2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione
CID 3697010
methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2256560
5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135760984
N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 136745572
(E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136674288
7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616263
(E)-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136721605
(E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride
CID 135929604
5-(4-methoxyphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3382403

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3697282) is 2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1.
What is the InChIKey of 2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is AQFAZOZBWBGLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O/c1-31-20-12-6-16(7-13-20)22-14-21(15-2-8-18(25)9-3-15)27-24-28-23(29-30(22)24)17-4-10-19(26)11-5-17/h2-14,22H,1H3,(H,27,28,29).
What are the key properties of 2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
2,5-bis(4-chlorophenyl)-7-(4-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-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3697282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).