(E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one

C13H20N4OS — CID 132969336

IUPAC(E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C(\C)C(=O)N1CCC(c2n[nH]c(=S)n2C)CC1
InChIInChI=1S/C13H20N4OS/c1-4-9(2)12(18)17-7-5-10(6-8-17)11-14-15-13(19)16(11)3/h4,10H,5-8H2,1-3H3,(H,15,19)/b9-4+
InChIKeyQOSBYWITYFWJQW-RUDMXATFSA-N
MW280.40 g/mol
LogP2.15
Rot. Bonds2

About (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one

(E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one (PubChem CID 132969336) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one
PubChem CID132969336
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name(E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C(\C)C(=O)N1CCC(c2n[nH]c(=S)n2C)CC1
InChIInChI=1S/C13H20N4OS/c1-4-9(2)12(18)17-7-5-10(6-8-17)11-14-15-13(19)16(11)3/h4,10H,5-8H2,1-3H3,(H,15,19)/b9-4+
InChIKeyQOSBYWITYFWJQW-RUDMXATFSA-N
XLogP2.15
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one (CID 132969336) is (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one is C/C=C(\C)C(=O)N1CCC(c2n[nH]c(=S)n2C)CC1.
What is the InChIKey of (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is QOSBYWITYFWJQW-RUDMXATFSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-4-9(2)12(18)17-7-5-10(6-8-17)11-14-15-13(19)16(11)3/h4,10H,5-8H2,1-3H3,(H,15,19)/b9-4+.
What are the key properties of (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one?
(E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 280.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 132969336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).