(Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide

C13H11N5O2S — CID 121181630

IUPAC(Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C\c1cccs1)NCc1nnc2c(=O)[nH]ccn12
InChIInChI=1S/C13H11N5O2S/c19-11(4-3-9-2-1-7-21-9)15-8-10-16-17-12-13(20)14-5-6-18(10)12/h1-7H,8H2,(H,14,20)(H,15,19)/b4-3-
InChIKeyILILFJHLNVDZGQ-ARJAWSKDSA-N
MW301.33 g/mol
LogP0.81
Rot. Bonds4

About (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide

(Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 121181630) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID121181630
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name(Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C\c1cccs1)NCc1nnc2c(=O)[nH]ccn12
InChIInChI=1S/C13H11N5O2S/c19-11(4-3-9-2-1-7-21-9)15-8-10-16-17-12-13(20)14-5-6-18(10)12/h1-7H,8H2,(H,14,20)(H,15,19)/b4-3-
InChIKeyILILFJHLNVDZGQ-ARJAWSKDSA-N
XLogP0.81
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
N-[(6-methyl-2-pyridinyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 103598251
2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457459
N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 77021910
4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 24698656
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 90546808
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 2418056
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide (CID 121181630) is (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C\c1cccs1)NCc1nnc2c(=O)[nH]ccn12.
What is the InChIKey of (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ILILFJHLNVDZGQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H11N5O2S/c19-11(4-3-9-2-1-7-21-9)15-8-10-16-17-12-13(20)14-5-6-18(10)12/h1-7H,8H2,(H,14,20)(H,15,19)/b4-3-.
What are the key properties of (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
(Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 301.33 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 121181630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).