[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone

C25H22N4O2 — CID 7370642

IUPAC[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
SMILESCOc1ccccc1[C@@H]1C[C@@H](c2ccccc2)N(C(=O)c2ccccc2)c2ncnn21
InChIInChI=1S/C25H22N4O2/c1-31-23-15-9-8-14-20(23)22-16-21(18-10-4-2-5-11-18)28(25-26-17-27-29(22)25)24(30)19-12-6-3-7-13-19/h2-15,17,21-22H,16H2,1H3/t21-,22-/m0/s1
InChIKeyJOWJCHUXLVORPK-VXKWHMMOSA-N
MW410.48 g/mol
LogP4.67
Rot. Bonds4

About [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone

[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone (PubChem CID 7370642) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
PubChem CID7370642
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
SMILESCOc1ccccc1[C@@H]1C[C@@H](c2ccccc2)N(C(=O)c2ccccc2)c2ncnn21
InChIInChI=1S/C25H22N4O2/c1-31-23-15-9-8-14-20(23)22-16-21(18-10-4-2-5-11-18)28(25-26-17-27-29(22)25)24(30)19-12-6-3-7-13-19/h2-15,17,21-22H,16H2,1H3/t21-,22-/m0/s1
InChIKeyJOWJCHUXLVORPK-VXKWHMMOSA-N
XLogP4.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone with MolForge

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Related Compounds

(4-methoxyphenyl)-[(5R,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 41339951
[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-methylphenyl)methanone
CID 41340016
1-[7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 6501262
1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370654
1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 6501279
[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 41340028
1-[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370659
[(5S,7R)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-methylphenyl)methanone
CID 41339842
(2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 41339854
2-methoxy-1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370670
(3-methoxyphenyl)-[(5S,7R)-7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 41002562
1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370678

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone?
The IUPAC name of [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone (CID 7370642) is [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone.
What is the SMILES notation for [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone?
The canonical SMILES for [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone is COc1ccccc1[C@@H]1C[C@@H](c2ccccc2)N(C(=O)c2ccccc2)c2ncnn21.
What is the InChIKey of [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone?
The InChIKey is JOWJCHUXLVORPK-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-31-23-15-9-8-14-20(23)22-16-21(18-10-4-2-5-11-18)28(25-26-17-27-29(22)25)24(30)19-12-6-3-7-13-19/h2-15,17,21-22H,16H2,1H3/t21-,22-/m0/s1.
What are the key properties of [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone?
[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone has a molecular weight of 410.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone is sourced from PubChem (CID 7370642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).