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

C8H8IN5OS — CID 116649300

IUPAC4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ncc(I)cn2)n[nH]c1=O
InChIInChI=1S/C8H8IN5OS/c1-2-14-7(15)12-13-8(14)16-6-10-3-5(9)4-11-6/h3-4H,2H2,1H3,(H,12,15)
InChIKeyNRVOKXWLSLWIQM-UHFFFAOYSA-N
MW349.16 g/mol
LogP1.14
Rot. Bonds3

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

4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 116649300) has the molecular formula C8H8IN5OS and a molecular weight of 349.16 g/mol. Its IUPAC name is 4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID116649300
Molecular FormulaC8H8IN5OS
Molecular Weight349.16 g/mol
Exact Mass348.95
IUPAC Name4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ncc(I)cn2)n[nH]c1=O
InChIInChI=1S/C8H8IN5OS/c1-2-14-7(15)12-13-8(14)16-6-10-3-5(9)4-11-6/h3-4H,2H2,1H3,(H,12,15)
InChIKeyNRVOKXWLSLWIQM-UHFFFAOYSA-N
XLogP1.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 51.14
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

3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 116798257
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
CID 107551443
3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 80651573
3-[[6-[(1R)-1-aminoethyl]-3-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 83123663
3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883889
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 55129290
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 55239148
3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 80891780
3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 103959569
3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63732919
4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651650
3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63963474

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 116649300) is 4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ncc(I)cn2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is NRVOKXWLSLWIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN5OS/c1-2-14-7(15)12-13-8(14)16-6-10-3-5(9)4-11-6/h3-4H,2H2,1H3,(H,12,15).
What are the key properties of 4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 349.16 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 116649300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).