2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone

C21H31N5O4S — CID 43017816

IUPAC2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C21H31N5O4S/c1-5-6-17-22-23-21(31)26(17)14-18(27)25-11-9-24(10-12-25)13-15-7-8-16(28-2)20(30-4)19(15)29-3/h7-8H,5-6,9-14H2,1-4H3,(H,23,31)
InChIKeyUWZZNWZWNKKIJM-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.26
Rot. Bonds9

About 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 43017816) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID43017816
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C21H31N5O4S/c1-5-6-17-22-23-21(31)26(17)14-18(27)25-11-9-24(10-12-25)13-15-7-8-16(28-2)20(30-4)19(15)29-3/h7-8H,5-6,9-14H2,1-4H3,(H,23,31)
InChIKeyUWZZNWZWNKKIJM-UHFFFAOYSA-N
XLogP2.26
TPSA84.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 29262791
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 55826511
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55416242
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 36608532
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116
2-(4,5,6,7-tetrahydroindazol-2-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 20892292
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
8-[2-oxo-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 22553393
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543671

Frequently Asked Questions

What is the IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 43017816) is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone is CCCc1n[nH]c(=S)n1CC(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is UWZZNWZWNKKIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-5-6-17-22-23-21(31)26(17)14-18(27)25-11-9-24(10-12-25)13-15-7-8-16(28-2)20(30-4)19(15)29-3/h7-8H,5-6,9-14H2,1-4H3,(H,23,31).
What are the key properties of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 449.58 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 43017816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).