N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide

C22H23N5O4 — CID 5164236

IUPACN-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
SMILESCOc1cc(C2C=C(c3cccc(NC(C)=O)c3)Nc3ncnn32)cc(OC)c1OC
InChIInChI=1S/C22H23N5O4/c1-13(28)25-16-7-5-6-14(8-16)17-11-18(27-22(26-17)23-12-24-27)15-9-19(29-2)21(31-4)20(10-15)30-3/h5-12,18H,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyVMSJHPMZOGNWCG-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.32
Rot. Bonds6

About N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide

N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 5164236) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
PubChem CID5164236
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
SMILESCOc1cc(C2C=C(c3cccc(NC(C)=O)c3)Nc3ncnn32)cc(OC)c1OC
InChIInChI=1S/C22H23N5O4/c1-13(28)25-16-7-5-6-14(8-16)17-11-18(27-22(26-17)23-12-24-27)15-9-19(29-2)21(31-4)20(10-15)30-3/h5-12,18H,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyVMSJHPMZOGNWCG-UHFFFAOYSA-N
XLogP3.32
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide (CID 5164236) is N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide is COc1cc(C2C=C(c3cccc(NC(C)=O)c3)Nc3ncnn32)cc(OC)c1OC.
What is the InChIKey of N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is VMSJHPMZOGNWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13(28)25-16-7-5-6-14(8-16)17-11-18(27-22(26-17)23-12-24-27)15-9-19(29-2)21(31-4)20(10-15)30-3/h5-12,18H,1-4H3,(H,25,28)(H,23,24,26).
What are the key properties of N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 5164236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).