N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide

C26H23N5O2 — CID 3791639

IUPACN-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
SMILESCOc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C26H23N5O2/c1-17-8-10-20(11-9-17)24(32)28-25-29-26-27-22(18-6-4-3-5-7-18)16-23(31(26)30-25)19-12-14-21(33-2)15-13-19/h3-16,23H,1-2H3,(H2,27,28,29,30,32)
InChIKeyUOZMOXJVTBIOOH-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.90
Rot. Bonds5

About N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide

N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 3791639) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
PubChem CID3791639
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC NameN-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
SMILESCOc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C26H23N5O2/c1-17-8-10-20(11-9-17)24(32)28-25-29-26-27-22(18-6-4-3-5-7-18)16-23(31(26)30-25)19-12-14-21(33-2)15-13-19/h3-16,23H,1-2H3,(H2,27,28,29,30,32)
InChIKeyUOZMOXJVTBIOOH-UHFFFAOYSA-N
XLogP4.90
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The IUPAC name of N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide (CID 3791639) is N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide is COc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccc(C)cc4)nn32)cc1.
What is the InChIKey of N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is UOZMOXJVTBIOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-17-8-10-20(11-9-17)24(32)28-25-29-26-27-22(18-6-4-3-5-7-18)16-23(31(26)30-25)19-12-14-21(33-2)15-13-19/h3-16,23H,1-2H3,(H2,27,28,29,30,32).
What are the key properties of N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 437.50 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3791639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).