2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C16H24N6OS — CID 4883737

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc3nc(C)cc(C)n23)CC1
InChIInChI=1S/C16H24N6OS/c1-5-20-6-8-21(9-7-20)14(23)13(4)24-16-19-18-15-17-11(2)10-12(3)22(15)16/h10,13H,5-9H2,1-4H3
InChIKeyRYNOTBLUOZWTFM-UHFFFAOYSA-N
MW348.48 g/mol
LogP1.39
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 4883737) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID4883737
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc3nc(C)cc(C)n23)CC1
InChIInChI=1S/C16H24N6OS/c1-5-20-6-8-21(9-7-20)14(23)13(4)24-16-19-18-15-17-11(2)10-12(3)22(15)16/h10,13H,5-9H2,1-4H3
InChIKeyRYNOTBLUOZWTFM-UHFFFAOYSA-N
XLogP1.39
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4783745
2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 24674777
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2086101
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78763341
1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one
CID 55309075
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324299
1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one
CID 51335054
(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7762419
(2R)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7636983
(2R)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 30777654
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2608416

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 4883737) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)C(C)Sc2nnc3nc(C)cc(C)n23)CC1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is RYNOTBLUOZWTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-5-20-6-8-21(9-7-20)14(23)13(4)24-16-19-18-15-17-11(2)10-12(3)22(15)16/h10,13H,5-9H2,1-4H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 348.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 4883737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).