(E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile

C15H12N6OS2 — CID 2819193

IUPAC(E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCSc1nc(N/C=C(\C#N)C(=O)c2cccs2)n2nc(C)cc2n1
InChIInChI=1S/C15H12N6OS2/c1-9-6-12-18-15(23-2)19-14(21(12)20-9)17-8-10(7-16)13(22)11-4-3-5-24-11/h3-6,8H,1-2H3,(H,17,18,19)/b10-8+
InChIKeyMAPLVRASPFTNKP-CSKARUKUSA-N
MW356.44 g/mol
LogP2.92
Rot. Bonds5

About (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile

(E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 2819193) has the molecular formula C15H12N6OS2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID2819193
Molecular FormulaC15H12N6OS2
Molecular Weight356.44 g/mol
Exact Mass356.05
IUPAC Name(E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCSc1nc(N/C=C(\C#N)C(=O)c2cccs2)n2nc(C)cc2n1
InChIInChI=1S/C15H12N6OS2/c1-9-6-12-18-15(23-2)19-14(21(12)20-9)17-8-10(7-16)13(22)11-4-3-5-24-11/h3-6,8H,1-2H3,(H,17,18,19)/b10-8+
InChIKeyMAPLVRASPFTNKP-CSKARUKUSA-N
XLogP2.92
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 2819193) is (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile is CSc1nc(N/C=C(\C#N)C(=O)c2cccs2)n2nc(C)cc2n1.
What is the InChIKey of (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is MAPLVRASPFTNKP-CSKARUKUSA-N. The full InChI is InChI=1S/C15H12N6OS2/c1-9-6-12-18-15(23-2)19-14(21(12)20-9)17-8-10(7-16)13(22)11-4-3-5-24-11/h3-6,8H,1-2H3,(H,17,18,19)/b10-8+.
What are the key properties of (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
(E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 356.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(7-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2819193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).