4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

C9H8IN5OS — CID 66318503

IUPAC4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncncc2I)n1C1CC1
InChIInChI=1S/C9H8IN5OS/c10-6-3-11-4-12-7(6)17-9-14-13-8(16)15(9)5-1-2-5/h3-5H,1-2H2,(H,13,16)
InChIKeyGYKWOVYHTAHTTI-UHFFFAOYSA-N
MW361.17 g/mol
LogP1.45
Rot. Bonds3

About 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 66318503) has the molecular formula C9H8IN5OS and a molecular weight of 361.17 g/mol. Its IUPAC name is 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID66318503
Molecular FormulaC9H8IN5OS
Molecular Weight361.17 g/mol
Exact Mass360.95
IUPAC Name4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncncc2I)n1C1CC1
InChIInChI=1S/C9H8IN5OS/c10-6-3-11-4-12-7(6)17-9-14-13-8(16)15(9)5-1-2-5/h3-5H,1-2H2,(H,13,16)
InChIKeyGYKWOVYHTAHTTI-UHFFFAOYSA-N
XLogP1.45
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 79632743
4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80929023
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 79076316
4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 113388745
3-(5-chloro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80929223
4-cyclopropyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 104788125
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carbonitrile
CID 80515832
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide
CID 136739865
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184183
3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 106948821
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 62882110

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 66318503) is 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ncncc2I)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is GYKWOVYHTAHTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN5OS/c10-6-3-11-4-12-7(6)17-9-14-13-8(16)15(9)5-1-2-5/h3-5H,1-2H2,(H,13,16).
What are the key properties of 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 361.17 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 66318503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).