5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione

C19H21N5S — CID 134018699

IUPAC5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESC#CCN1CCN(Cn2nc3cc(C)c4ccccc4n3c2=S)CC1
InChIInChI=1S/C19H21N5S/c1-3-8-21-9-11-22(12-10-21)14-23-19(25)24-17-7-5-4-6-16(17)15(2)13-18(24)20-23/h1,4-7,13H,8-12,14H2,2H3
InChIKeyYSEWOHFXCSTJNU-UHFFFAOYSA-N
MW351.48 g/mol
LogP2.54
Rot. Bonds3

About 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione

5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione (PubChem CID 134018699) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione.

Molecular Properties

Compound Name5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
PubChem CID134018699
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESC#CCN1CCN(Cn2nc3cc(C)c4ccccc4n3c2=S)CC1
InChIInChI=1S/C19H21N5S/c1-3-8-21-9-11-22(12-10-21)14-23-19(25)24-17-7-5-4-6-16(17)15(2)13-18(24)20-23/h1,4-7,13H,8-12,14H2,2H3
InChIKeyYSEWOHFXCSTJNU-UHFFFAOYSA-N
XLogP2.54
TPSA28.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione 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

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
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
(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
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
4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 134020106
5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 36622481
2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18274868
2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium
CID 2688332
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione
CID 55860170
4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78849024
ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
CID 46799243
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The IUPAC name of 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione (CID 134018699) is 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione.
What is the SMILES notation for 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The canonical SMILES for 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione is C#CCN1CCN(Cn2nc3cc(C)c4ccccc4n3c2=S)CC1.
What is the InChIKey of 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The InChIKey is YSEWOHFXCSTJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-3-8-21-9-11-22(12-10-21)14-23-19(25)24-17-7-5-4-6-16(17)15(2)13-18(24)20-23/h1,4-7,13H,8-12,14H2,2H3.
What are the key properties of 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione has a molecular weight of 351.48 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione is sourced from PubChem (CID 134018699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).