4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H24N6OS — CID 42945331

IUPAC4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC#CCN1CCN(Cn2nc3n(-c4ccc(C)cc4)c(=O)c4ccccc4n3c2=S)CC1
InChIInChI=1S/C24H24N6OS/c1-3-12-26-13-15-27(16-14-26)17-28-24(32)30-21-7-5-4-6-20(21)22(31)29(23(30)25-28)19-10-8-18(2)9-11-19/h1,4-11H,12-17H2,2H3
InChIKeyUBGAVRDALZBGDL-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.69
Rot. Bonds4

About 4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42945331) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42945331
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC#CCN1CCN(Cn2nc3n(-c4ccc(C)cc4)c(=O)c4ccccc4n3c2=S)CC1
InChIInChI=1S/C24H24N6OS/c1-3-12-26-13-15-27(16-14-26)17-28-24(32)30-21-7-5-4-6-20(21)22(31)29(23(30)25-28)19-10-8-18(2)9-11-19/h1,4-11H,12-17H2,2H3
InChIKeyUBGAVRDALZBGDL-UHFFFAOYSA-N
XLogP2.69
TPSA50.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
CID 134018699
2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18274868
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42911325
4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55627021
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55573050
4-(4-methylphenyl)-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42600700
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42999260
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
5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 36622481
4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 134020106
2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17474756

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 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) is 4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C#CCN1CCN(Cn2nc3n(-c4ccc(C)cc4)c(=O)c4ccccc4n3c2=S)CC1.
What is the InChIKey of 4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UBGAVRDALZBGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-3-12-26-13-15-27(16-14-26)17-28-24(32)30-21-7-5-4-6-20(21)22(31)29(23(30)25-28)19-10-8-18(2)9-11-19/h1,4-11H,12-17H2,2H3.
What are the key properties of 4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 444.56 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42945331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).