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

C24H26N4O2S — CID 72688368

IUPAC1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCn1c(C2CCN(C(=O)C=Cc3cccc(OCc4ccccc4)c3)CC2)n[nH]c1=S
InChIInChI=1S/C24H26N4O2S/c1-27-23(25-26-24(27)31)20-12-14-28(15-13-20)22(29)11-10-18-8-5-9-21(16-18)30-17-19-6-3-2-4-7-19/h2-11,16,20H,12-15,17H2,1H3,(H,26,31)
InChIKeyUCGFPLVBJIWAIE-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.48
Rot. Bonds6

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

1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 72688368) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID72688368
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCn1c(C2CCN(C(=O)C=Cc3cccc(OCc4ccccc4)c3)CC2)n[nH]c1=S
InChIInChI=1S/C24H26N4O2S/c1-27-23(25-26-24(27)31)20-12-14-28(15-13-20)22(29)11-10-18-8-5-9-21(16-18)30-17-19-6-3-2-4-7-19/h2-11,16,20H,12-15,17H2,1H3,(H,26,31)
InChIKeyUCGFPLVBJIWAIE-UHFFFAOYSA-N
XLogP4.48
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72689625
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 72688380
(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 86906381
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 154748322
3-cyclopropyl-4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358271
3-[5-(3-chlorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688401
(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 86941346
(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 86881853
3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one
CID 72685653
3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72689607
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (CID 72688368) is 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is Cn1c(C2CCN(C(=O)C=Cc3cccc(OCc4ccccc4)c3)CC2)n[nH]c1=S.
What is the InChIKey of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is UCGFPLVBJIWAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-27-23(25-26-24(27)31)20-12-14-28(15-13-20)22(29)11-10-18-8-5-9-21(16-18)30-17-19-6-3-2-4-7-19/h2-11,16,20H,12-15,17H2,1H3,(H,26,31).
What are the key properties of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 434.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 72688368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).