(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide

C24H23N5O2 — CID 110493317

IUPAC(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1cc(C)n2c(CNC(=O)/C=C/c3cccc(OCc4ccccc4)c3)nnc2n1
InChIInChI=1S/C24H23N5O2/c1-17-13-18(2)29-22(27-28-24(29)26-17)15-25-23(30)12-11-19-9-6-10-21(14-19)31-16-20-7-4-3-5-8-20/h3-14H,15-16H2,1-2H3,(H,25,30)/b12-11+
InChIKeyZCJWXKJHSQERFF-VAWYXSNFSA-N
MW413.48 g/mol
LogP3.65
Rot. Bonds7

About (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide

(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 110493317) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide
PubChem CID110493317
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1cc(C)n2c(CNC(=O)/C=C/c3cccc(OCc4ccccc4)c3)nnc2n1
InChIInChI=1S/C24H23N5O2/c1-17-13-18(2)29-22(27-28-24(29)26-17)15-25-23(30)12-11-19-9-6-10-21(14-19)31-16-20-7-4-3-5-8-20/h3-14H,15-16H2,1-2H3,(H,25,30)/b12-11+
InChIKeyZCJWXKJHSQERFF-VAWYXSNFSA-N
XLogP3.65
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide (CID 110493317) is (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide is Cc1cc(C)n2c(CNC(=O)/C=C/c3cccc(OCc4ccccc4)c3)nnc2n1.
What is the InChIKey of (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is ZCJWXKJHSQERFF-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-17-13-18(2)29-22(27-28-24(29)26-17)15-25-23(30)12-11-19-9-6-10-21(14-19)31-16-20-7-4-3-5-8-20/h3-14H,15-16H2,1-2H3,(H,25,30)/b12-11+.
What are the key properties of (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide?
(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 413.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 110493317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).