2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide

C11H15N7OS — CID 66282493

IUPAC2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C11H15N7OS/c12-8(20)6-16-1-3-17(4-2-16)9-5-10-14-15-11(19)18(10)7-13-9/h5,7H,1-4,6H2,(H2,12,20)(H,15,19)
InChIKeyBQVVUXHKGZGGTH-UHFFFAOYSA-N
MW293.36 g/mol
LogP-1.17
Rot. Bonds3

About 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide

2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide (PubChem CID 66282493) has the molecular formula C11H15N7OS and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide
PubChem CID66282493
Molecular FormulaC11H15N7OS
Molecular Weight293.36 g/mol
Exact Mass293.11
IUPAC Name2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C11H15N7OS/c12-8(20)6-16-1-3-17(4-2-16)9-5-10-14-15-11(19)18(10)7-13-9/h5,7H,1-4,6H2,(H2,12,20)(H,15,19)
InChIKeyBQVVUXHKGZGGTH-UHFFFAOYSA-N
XLogP-1.17
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide 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

7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 80675558
7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106673245
7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 80674533
2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
CID 136973223
7-(4-acetylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282689
7-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283317
7-[2-(aminomethyl)morpholin-4-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282684
7-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283125
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
CID 136973219
7-(4-aminopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283708
7-[2-(aminomethyl)-5-methylmorpholin-4-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 81217910
7-(2,2-dimethylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283701

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide (CID 66282493) is 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(c2cc3n[nH]c(=O)n3cn2)CC1.
What is the InChIKey of 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide?
The InChIKey is BQVVUXHKGZGGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7OS/c12-8(20)6-16-1-3-17(4-2-16)9-5-10-14-15-11(19)18(10)7-13-9/h5,7H,1-4,6H2,(H2,12,20)(H,15,19).
What are the key properties of 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide?
2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide has a molecular weight of 293.36 g/mol, XLogP of -1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 66282493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).