(7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C25H20Cl2N4O2 — CID 136830722

IUPAC(7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20Cl2N4O2/c1-32-24-12-18(6-11-23(24)33-14-16-2-7-19(26)8-3-16)22-13-21(17-4-9-20(27)10-5-17)30-25-28-15-29-31(22)25/h2-13,15,22H,14H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyOQAZUAWJXPVZIN-QFIPXVFZSA-N
MW479.37 g/mol
LogP6.23
Rot. Bonds6

About (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136830722) has the molecular formula C25H20Cl2N4O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136830722
Molecular FormulaC25H20Cl2N4O2
Molecular Weight479.37 g/mol
Exact Mass478.10
IUPAC Name(7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20Cl2N4O2/c1-32-24-12-18(6-11-23(24)33-14-16-2-7-19(26)8-3-16)22-13-21(17-4-9-20(27)10-5-17)30-25-28-15-29-31(22)25/h2-13,15,22H,14H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyOQAZUAWJXPVZIN-QFIPXVFZSA-N
XLogP6.23
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136830722) is (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OQAZUAWJXPVZIN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2/c1-32-24-12-18(6-11-23(24)33-14-16-2-7-19(26)8-3-16)22-13-21(17-4-9-20(27)10-5-17)30-25-28-15-29-31(22)25/h2-13,15,22H,14H2,1H3,(H,28,29,30)/t22-/m0/s1.
What are the key properties of (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 479.37 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136830722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).