4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one

C13H17ClN6OS — CID 178201816

IUPAC4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one
SMILESCC(C)c1nsc(N2CCN(C3=CN=NC(=O)C3Cl)CC2)n1
InChIInChI=1S/C13H17ClN6OS/c1-8(2)11-16-13(22-18-11)20-5-3-19(4-6-20)9-7-15-17-12(21)10(9)14/h7-8,10H,3-6H2,1-2H3
InChIKeyJVXFXNNQQSVRTN-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.22
Rot. Bonds3

About 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one

4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one (PubChem CID 178201816) has the molecular formula C13H17ClN6OS and a molecular weight of 340.84 g/mol. Its IUPAC name is 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one
PubChem CID178201816
Molecular FormulaC13H17ClN6OS
Molecular Weight340.84 g/mol
Exact Mass340.09
IUPAC Name4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one
SMILESCC(C)c1nsc(N2CCN(C3=CN=NC(=O)C3Cl)CC2)n1
InChIInChI=1S/C13H17ClN6OS/c1-8(2)11-16-13(22-18-11)20-5-3-19(4-6-20)9-7-15-17-12(21)10(9)14/h7-8,10H,3-6H2,1-2H3
InChIKeyJVXFXNNQQSVRTN-UHFFFAOYSA-N
XLogP2.22
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-3,4-diol
CID 106673285
[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methanamine
CID 65272653
3-propan-2-yl-5-(4-pyrazin-2-ylpiperazin-1-yl)-1,2,4-thiadiazole
CID 133335405
4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168687334
4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-oxazepane
CID 75376958
5-[4-(2-chloroethoxy)piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 82701825
5-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 95785318
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methanone
CID 171992958
5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 166600619
(4-ethylphenyl)-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133335459
5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 133369902
1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
CID 65270420

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one (CID 178201816) is 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one is CC(C)c1nsc(N2CCN(C3=CN=NC(=O)C3Cl)CC2)n1.
What is the InChIKey of 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one?
The InChIKey is JVXFXNNQQSVRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6OS/c1-8(2)11-16-13(22-18-11)20-5-3-19(4-6-20)9-7-15-17-12(21)10(9)14/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one?
4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one has a molecular weight of 340.84 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one is sourced from PubChem (CID 178201816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).