5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H18N4O — CID 3694917

IUPAC5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3ccccc3)n3ncnc3N2)c1
InChIInChI=1S/C18H18N4O/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/h2-10,12,16-17H,11H2,1H3,(H,19,20,21)
InChIKeyPXDBNEQWOSGLRQ-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.43
Rot. Bonds3

About 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3694917) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3694917
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3ccccc3)n3ncnc3N2)c1
InChIInChI=1S/C18H18N4O/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/h2-10,12,16-17H,11H2,1H3,(H,19,20,21)
InChIKeyPXDBNEQWOSGLRQ-UHFFFAOYSA-N
XLogP3.43
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3694917) is 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(C2CC(c3ccccc3)n3ncnc3N2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PXDBNEQWOSGLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/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/h2-10,12,16-17H,11H2,1H3,(H,19,20,21).
What are the key properties of 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 306.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3694917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).