(E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one

C12H19N5O2S — CID 7439901

IUPAC(E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(Sc1nc(N(C)C)nc(N(C)C)n1)=C(/C)O
InChIInChI=1S/C12H19N5O2S/c1-7(18)9(8(2)19)20-12-14-10(16(3)4)13-11(15-12)17(5)6/h18H,1-6H3/b9-7+
InChIKeyHKHQYEWTEATHOQ-VQHVLOKHSA-N
MW297.38 g/mol
LogP1.47
Rot. Bonds5

About (E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one

(E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one (PubChem CID 7439901) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one
PubChem CID7439901
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name(E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(Sc1nc(N(C)C)nc(N(C)C)n1)=C(/C)O
InChIInChI=1S/C12H19N5O2S/c1-7(18)9(8(2)19)20-12-14-10(16(3)4)13-11(15-12)17(5)6/h18H,1-6H3/b9-7+
InChIKeyHKHQYEWTEATHOQ-VQHVLOKHSA-N
XLogP1.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one (CID 7439901) is (E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one is CC(=O)/C(Sc1nc(N(C)C)nc(N(C)C)n1)=C(/C)O.
What is the InChIKey of (E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one?
The InChIKey is HKHQYEWTEATHOQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-7(18)9(8(2)19)20-12-14-10(16(3)4)13-11(15-12)17(5)6/h18H,1-6H3/b9-7+.
What are the key properties of (E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one?
(E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one has a molecular weight of 297.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 7439901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).