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

C24H18ClFN4O — CID 3429958

IUPAC2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(F)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C24H18ClFN4O/c1-31-20-12-6-16(7-13-20)22-14-21(15-4-10-19(26)11-5-15)27-24-28-23(29-30(22)24)17-2-8-18(25)9-3-17/h2-14,22H,1H3,(H,27,28,29)
InChIKeyBCSMSLRKNSRDKN-UHFFFAOYSA-N
MW432.89 g/mol
LogP5.80
Rot. Bonds4

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

2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3429958) has the molecular formula C24H18ClFN4O and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3429958
Molecular FormulaC24H18ClFN4O
Molecular Weight432.89 g/mol
Exact Mass432.12
IUPAC Name2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(F)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C24H18ClFN4O/c1-31-20-12-6-16(7-13-20)22-14-21(15-4-10-19(26)11-5-15)27-24-28-23(29-30(22)24)17-2-8-18(25)9-3-17/h2-14,22H,1H3,(H,27,28,29)
InChIKeyBCSMSLRKNSRDKN-UHFFFAOYSA-N
XLogP5.80
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3429958) is 2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(c3ccc(F)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BCSMSLRKNSRDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O/c1-31-20-12-6-16(7-13-20)22-14-21(15-4-10-19(26)11-5-15)27-24-28-23(29-30(22)24)17-2-8-18(25)9-3-17/h2-14,22H,1H3,(H,27,28,29).
What are the key properties of 2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 432.89 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3429958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).