(E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide

C20H26N4O3 — CID 75480223

IUPAC(E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC2CCc3nnc(C(C)C)n3C2)c(OC)c1
InChIInChI=1S/C20H26N4O3/c1-13(2)20-23-22-18-9-7-15(12-24(18)20)21-19(25)10-6-14-5-8-16(26-3)11-17(14)27-4/h5-6,8,10-11,13,15H,7,9,12H2,1-4H3,(H,21,25)/b10-6+
InChIKeyDBEXXUYXMUNIIH-UXBLZVDNSA-N
MW370.45 g/mol
LogP2.56
Rot. Bonds6

About (E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide

(E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide (PubChem CID 75480223) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
PubChem CID75480223
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC2CCc3nnc(C(C)C)n3C2)c(OC)c1
InChIInChI=1S/C20H26N4O3/c1-13(2)20-23-22-18-9-7-15(12-24(18)20)21-19(25)10-6-14-5-8-16(26-3)11-17(14)27-4/h5-6,8,10-11,13,15H,7,9,12H2,1-4H3,(H,21,25)/b10-6+
InChIKeyDBEXXUYXMUNIIH-UXBLZVDNSA-N
XLogP2.56
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.56
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)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide (CID 75480223) is (E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC2CCc3nnc(C(C)C)n3C2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide?
The InChIKey is DBEXXUYXMUNIIH-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13(2)20-23-22-18-9-7-15(12-24(18)20)21-19(25)10-6-14-5-8-16(26-3)11-17(14)27-4/h5-6,8,10-11,13,15H,7,9,12H2,1-4H3,(H,21,25)/b10-6+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide has a molecular weight of 370.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide is sourced from PubChem (CID 75480223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).