(E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one

C25H23N5O2 — CID 132969045

IUPAC(E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cccc(Cn2cc(CNc3ccc(C(=O)/C=C/c4cccnc4)cc3)nn2)c1
InChIInChI=1S/C25H23N5O2/c1-32-24-6-2-4-20(14-24)17-30-18-23(28-29-30)16-27-22-10-8-21(9-11-22)25(31)12-7-19-5-3-13-26-15-19/h2-15,18,27H,16-17H2,1H3/b12-7+
InChIKeyLYLRYPNMUNYNOS-KPKJPENVSA-N
MW425.49 g/mol
LogP4.24
Rot. Bonds9

About (E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 132969045) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is (E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID132969045
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name(E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cccc(Cn2cc(CNc3ccc(C(=O)/C=C/c4cccnc4)cc3)nn2)c1
InChIInChI=1S/C25H23N5O2/c1-32-24-6-2-4-20(14-24)17-30-18-23(28-29-30)16-27-22-10-8-21(9-11-22)25(31)12-7-19-5-3-13-26-15-19/h2-15,18,27H,16-17H2,1H3/b12-7+
InChIKeyLYLRYPNMUNYNOS-KPKJPENVSA-N
XLogP4.24
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 132969045) is (E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one is COc1cccc(Cn2cc(CNc3ccc(C(=O)/C=C/c4cccnc4)cc3)nn2)c1.
What is the InChIKey of (E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is LYLRYPNMUNYNOS-KPKJPENVSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-32-24-6-2-4-20(14-24)17-30-18-23(28-29-30)16-27-22-10-8-21(9-11-22)25(31)12-7-19-5-3-13-26-15-19/h2-15,18,27H,16-17H2,1H3/b12-7+.
What are the key properties of (E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 425.49 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylamino]phenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 132969045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).