3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C24H24N4O3S — CID 121435368

IUPAC3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)s1
InChIInChI=1S/C24H24N4O3S/c1-17-7-8-21(32-17)18-4-2-5-19(14-18)22(29)26-12-9-24(31,10-13-26)15-27-16-25-28-11-3-6-20(28)23(27)30/h2-8,11,14,16,31H,9-10,12-13,15H2,1H3
InChIKeyBOHCIPBKDIERRR-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.20
Rot. Bonds4

About 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435368) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435368
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)s1
InChIInChI=1S/C24H24N4O3S/c1-17-7-8-21(32-17)18-4-2-5-19(14-18)22(29)26-12-9-24(31,10-13-26)15-27-16-25-28-11-3-6-20(28)23(27)30/h2-8,11,14,16,31H,9-10,12-13,15H2,1H3
InChIKeyBOHCIPBKDIERRR-UHFFFAOYSA-N
XLogP3.20
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one 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

4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
CID 171357967
3-[[4-hydroxy-1-(3-imidazo[1,2-a]pyridin-6-ylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435284
3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435386
3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435254
2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
CID 121435245
1-[3-(5-methylthiophen-2-yl)benzoyl]piperidine-4-carboxamide
CID 91837200
7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-methylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one
CID 121435240
1-[5-[3-(4,4-difluoropiperidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one
CID 121494320
[3-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-piperidin-1-ylmethanone
CID 46321657
3-chloro-N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzamide
CID 121435353
6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one
CID 122445102
5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435814

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435368) is 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)s1.
What is the InChIKey of 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BOHCIPBKDIERRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-17-7-8-21(32-17)18-4-2-5-19(14-18)22(29)26-12-9-24(31,10-13-26)15-27-16-25-28-11-3-6-20(28)23(27)30/h2-8,11,14,16,31H,9-10,12-13,15H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 448.55 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).