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

C25H21ClN4O2 — CID 2382257

IUPAC(7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc1OCc1ccccc1
InChIInChI=1S/C25H21ClN4O2/c1-31-23-12-9-19(13-24(23)32-15-17-5-3-2-4-6-17)22-14-21(18-7-10-20(26)11-8-18)29-25-27-16-28-30(22)25/h2-14,16,22H,15H2,1H3,(H,27,28,29)/t22-/m0/s1
InChIKeyRFVQVSJVUBIIBK-QFIPXVFZSA-N
MW444.92 g/mol
LogP5.58
Rot. Bonds6

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

(7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2382257) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is (7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2382257
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name(7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc1OCc1ccccc1
InChIInChI=1S/C25H21ClN4O2/c1-31-23-12-9-19(13-24(23)32-15-17-5-3-2-4-6-17)22-14-21(18-7-10-20(26)11-8-18)29-25-27-16-28-30(22)25/h2-14,16,22H,15H2,1H3,(H,27,28,29)/t22-/m0/s1
InChIKeyRFVQVSJVUBIIBK-QFIPXVFZSA-N
XLogP5.58
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.58
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-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2382257) is (7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc1OCc1ccccc1.
What is the InChIKey of (7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RFVQVSJVUBIIBK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-31-23-12-9-19(13-24(23)32-15-17-5-3-2-4-6-17)22-14-21(18-7-10-20(26)11-8-18)29-25-27-16-28-30(22)25/h2-14,16,22H,15H2,1H3,(H,27,28,29)/t22-/m0/s1.
What are the key properties of (7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-(4-chlorophenyl)-7-(4-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 444.92 g/mol, XLogP of 5.58, 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-methoxy-3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2382257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).