3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C8H8F3N7OS — CID 106776602

IUPAC3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(NN)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C8H8F3N7OS/c1-18-6(19)16-17-7(18)20-4-2-3(15-12)13-5(14-4)8(9,10)11/h2H,12H2,1H3,(H,16,19)(H,13,14,15)
InChIKeyZEYFNTPBEPWOPQ-UHFFFAOYSA-N
MW307.26 g/mol
LogP0.35
Rot. Bonds3

About 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 106776602) has the molecular formula C8H8F3N7OS and a molecular weight of 307.26 g/mol. Its IUPAC name is 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID106776602
Molecular FormulaC8H8F3N7OS
Molecular Weight307.26 g/mol
Exact Mass307.05
IUPAC Name3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(NN)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C8H8F3N7OS/c1-18-6(19)16-17-7(18)20-4-2-3(15-12)13-5(14-4)8(9,10)11/h2H,12H2,1H3,(H,16,19)(H,13,14,15)
InChIKeyZEYFNTPBEPWOPQ-UHFFFAOYSA-N
XLogP0.35
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 50.35
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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Frequently Asked Questions

What is the IUPAC name of 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 106776602) is 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2cc(NN)nc(C(F)(F)F)n2)n[nH]c1=O.
What is the InChIKey of 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZEYFNTPBEPWOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N7OS/c1-18-6(19)16-17-7(18)20-4-2-3(15-12)13-5(14-4)8(9,10)11/h2H,12H2,1H3,(H,16,19)(H,13,14,15).
What are the key properties of 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 307.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106776602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).