3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C7H8FN7OS — CID 80929228

IUPAC3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(NN)ncc2F)n[nH]c1=O
InChIInChI=1S/C7H8FN7OS/c1-15-6(16)13-14-7(15)17-4-3(8)2-10-5(11-4)12-9/h2H,9H2,1H3,(H,13,16)(H,10,11,12)
InChIKeyMLQUMKVCBSSWIM-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.53
Rot. Bonds3

About 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80929228) has the molecular formula C7H8FN7OS and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80929228
Molecular FormulaC7H8FN7OS
Molecular Weight257.25 g/mol
Exact Mass257.05
IUPAC Name3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(NN)ncc2F)n[nH]c1=O
InChIInChI=1S/C7H8FN7OS/c1-15-6(16)13-14-7(15)17-4-3(8)2-10-5(11-4)12-9/h2H,9H2,1H3,(H,13,16)(H,10,11,12)
InChIKeyMLQUMKVCBSSWIM-UHFFFAOYSA-N
XLogP-0.53
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80891867
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892157
[4-(4-chlorophenyl)sulfanyl-5-fluoropyrimidin-2-yl]hydrazine
CID 80924960
3-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929135
3-(5-chloro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80929223
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929026
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80930259
3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 116798261
[4-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoropyrimidin-2-yl]hydrazine
CID 80925852
3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63808448
3-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 103336601
3-[2-(ethylamino)quinazolin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80882976

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 80929228) is 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nc(NN)ncc2F)n[nH]c1=O.
What is the InChIKey of 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is MLQUMKVCBSSWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN7OS/c1-15-6(16)13-14-7(15)17-4-3(8)2-10-5(11-4)12-9/h2H,9H2,1H3,(H,13,16)(H,10,11,12).
What are the key properties of 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 257.25 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80929228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).