1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone

C21H30N4OS — CID 36608532

IUPAC1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCC(CCc2ccc(C)cc2)CC1
InChIInChI=1S/C21H30N4OS/c1-3-4-19-22-23-21(27)25(19)15-20(26)24-13-11-18(12-14-24)10-9-17-7-5-16(2)6-8-17/h5-8,18H,3-4,9-15H2,1-2H3,(H,23,27)
InChIKeyYPTRKIPVDVRTIO-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.07
Rot. Bonds7

About 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone

1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone (PubChem CID 36608532) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
PubChem CID36608532
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCC(CCc2ccc(C)cc2)CC1
InChIInChI=1S/C21H30N4OS/c1-3-4-19-22-23-21(27)25(19)15-20(26)24-13-11-18(12-14-24)10-9-17-7-5-16(2)6-8-17/h5-8,18H,3-4,9-15H2,1-2H3,(H,23,27)
InChIKeyYPTRKIPVDVRTIO-UHFFFAOYSA-N
XLogP4.07
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 29262791
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 46588183
1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 43074895
N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 24547635
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543671
1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 46652183
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18280370
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 43048958
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 31611966
2-(4-aminophenyl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 119698261
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
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
The IUPAC name of 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone (CID 36608532) is 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
The canonical SMILES for 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone is CCCc1n[nH]c(=S)n1CC(=O)N1CCC(CCc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
The InChIKey is YPTRKIPVDVRTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-3-4-19-22-23-21(27)25(19)15-20(26)24-13-11-18(12-14-24)10-9-17-7-5-16(2)6-8-17/h5-8,18H,3-4,9-15H2,1-2H3,(H,23,27).
What are the key properties of 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone has a molecular weight of 386.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 36608532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).