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

C18H16N4O — CID 929836

IUPAC(7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2=C[C@@H](c3ccccc3)n3ncnc3N2)c1
InChIInChI=1S/C18H16N4O/c1-23-15-9-5-8-14(10-15)16-11-17(13-6-3-2-4-7-13)22-18(21-16)19-12-20-22/h2-12,17H,1H3,(H,19,20,21)/t17-/m0/s1
InChIKeyZOJUPEDQWPNCGT-KRWDZBQOSA-N
MW304.35 g/mol
LogP3.34
Rot. Bonds3

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

(7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 929836) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is (7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID929836
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name(7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2=C[C@@H](c3ccccc3)n3ncnc3N2)c1
InChIInChI=1S/C18H16N4O/c1-23-15-9-5-8-14(10-15)16-11-17(13-6-3-2-4-7-13)22-18(21-16)19-12-20-22/h2-12,17H,1H3,(H,19,20,21)/t17-/m0/s1
InChIKeyZOJUPEDQWPNCGT-KRWDZBQOSA-N
XLogP3.34
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methoxyphenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3761227
7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2949564
(7R)-7-(3-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2028072
7-(3-fluorophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2968875
(7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136879910
(7S)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 951030
7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2950829
5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3880124
7-(3-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5131308
7-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5111382
5-(2,5-dimethoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3808450
5-(3-methoxyphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 661596

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 929836) is (7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(C2=C[C@@H](c3ccccc3)n3ncnc3N2)c1.
What is the InChIKey of (7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZOJUPEDQWPNCGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16N4O/c1-23-15-9-5-8-14(10-15)16-11-17(13-6-3-2-4-7-13)22-18(21-16)19-12-20-22/h2-12,17H,1H3,(H,19,20,21)/t17-/m0/s1.
What are the key properties of (7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 304.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 929836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).