methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate

C25H22N4O3 — CID 170766375

IUPACmethyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C(=O)NCc2ccc(C)cc2)cc(-c2ccc3ncnn3c2)c1
InChIInChI=1S/C25H22N4O3/c1-17-3-5-18(6-4-17)14-26-25(31)22-12-19(7-10-24(30)32-2)11-21(13-22)20-8-9-23-27-16-28-29(23)15-20/h3-13,15-16H,14H2,1-2H3,(H,26,31)/b10-7+
InChIKeyRFAMTNKGRCONFI-JXMROGBWSA-N
MW426.48 g/mol
LogP3.82
Rot. Bonds6

About methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate

methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate (PubChem CID 170766375) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate
PubChem CID170766375
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Namemethyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C(=O)NCc2ccc(C)cc2)cc(-c2ccc3ncnn3c2)c1
InChIInChI=1S/C25H22N4O3/c1-17-3-5-18(6-4-17)14-26-25(31)22-12-19(7-10-24(30)32-2)11-21(13-22)20-8-9-23-27-16-28-29(23)15-20/h3-13,15-16H,14H2,1-2H3,(H,26,31)/b10-7+
InChIKeyRFAMTNKGRCONFI-JXMROGBWSA-N
XLogP3.82
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.82
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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Related Compounds

methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoate
CID 170766347
(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
CID 170766335
ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
CID 170790898
(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 170766319
3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide
CID 170766386
methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
CID 163207808
methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate
CID 86756173
3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 835462
N-[(3-methoxyphenyl)methyl]-1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-3-carboxamide
CID 138595192
3,5-dihydroxy-N-[(4-methylphenyl)methyl]benzamide
CID 103891536
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654
[1,2,4]triazolo[1,5-a]pyridine-6-carbohydrazide
CID 169101289

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate (CID 170766375) is methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(C(=O)NCc2ccc(C)cc2)cc(-c2ccc3ncnn3c2)c1.
What is the InChIKey of methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate?
The InChIKey is RFAMTNKGRCONFI-JXMROGBWSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-17-3-5-18(6-4-17)14-26-25(31)22-12-19(7-10-24(30)32-2)11-21(13-22)20-8-9-23-27-16-28-29(23)15-20/h3-13,15-16H,14H2,1-2H3,(H,26,31)/b10-7+.
What are the key properties of methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate?
methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate has a molecular weight of 426.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 170766375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).