1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone

C24H25N5OS — CID 2395486

IUPAC1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cn3nc4cc(C)c5ccccc5n4c3=S)CC2)cc1
InChIInChI=1S/C24H25N5OS/c1-17-15-23-25-28(24(31)29(23)22-6-4-3-5-21(17)22)16-26-11-13-27(14-12-26)20-9-7-19(8-10-20)18(2)30/h3-10,15H,11-14,16H2,1-2H3
InChIKeyYCAVBZXRLBBQHE-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 2395486) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID2395486
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cn3nc4cc(C)c5ccccc5n4c3=S)CC2)cc1
InChIInChI=1S/C24H25N5OS/c1-17-15-23-25-28(24(31)29(23)22-6-4-3-5-21(17)22)16-26-11-13-27(14-12-26)20-9-7-19(8-10-20)18(2)30/h3-10,15H,11-14,16H2,1-2H3
InChIKeyYCAVBZXRLBBQHE-UHFFFAOYSA-N
XLogP4.31
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42962395
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 27077059
N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide
CID 55813215
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 2428145
1-[4-[4-(3-methylbut-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 39975587
1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 9243905
4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42945331
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874861
1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 17487243
1-[4-[4-[(1,4-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 77087014
1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 4882290
1-[4-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 74813973

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone (CID 2395486) is 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(Cn3nc4cc(C)c5ccccc5n4c3=S)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is YCAVBZXRLBBQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-17-15-23-25-28(24(31)29(23)22-6-4-3-5-21(17)22)16-26-11-13-27(14-12-26)20-9-7-19(8-10-20)18(2)30/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 431.57 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 2395486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).