(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C14H14N6O2S — CID 58196493

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCSc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C14H14N6O2S/c1-23-14-18-11-8(4-7-5-10(21)17-12(7)22)6-15-20(11)13(19-14)16-9-2-3-9/h4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22)/b7-4+
InChIKeyYEQQBFSPJWAHAS-QPJJXVBHSA-N
MW330.37 g/mol
LogP0.85
Rot. Bonds4

About (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196493) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196493
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCSc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C14H14N6O2S/c1-23-14-18-11-8(4-7-5-10(21)17-12(7)22)6-15-20(11)13(19-14)16-9-2-3-9/h4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22)/b7-4+
InChIKeyYEQQBFSPJWAHAS-QPJJXVBHSA-N
XLogP0.85
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196493) is (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CSc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is YEQQBFSPJWAHAS-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-23-14-18-11-8(4-7-5-10(21)17-12(7)22)6-15-20(11)13(19-14)16-9-2-3-9/h4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22)/b7-4+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 330.37 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).