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

C9H10F3N7OS — CID 106776600

IUPAC4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(NN)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C9H10F3N7OS/c1-2-19-7(20)17-18-8(19)21-5-3-4(16-13)14-6(15-5)9(10,11)12/h3H,2,13H2,1H3,(H,17,20)(H,14,15,16)
InChIKeyGIYVEDAJYATQEB-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.84
Rot. Bonds4

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

4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 106776600) has the molecular formula C9H10F3N7OS and a molecular weight of 321.29 g/mol. Its IUPAC name is 4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID106776600
Molecular FormulaC9H10F3N7OS
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(NN)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C9H10F3N7OS/c1-2-19-7(20)17-18-8(19)21-5-3-4(16-13)14-6(15-5)9(10,11)12/h3H,2,13H2,1H3,(H,17,20)(H,14,15,16)
InChIKeyGIYVEDAJYATQEB-UHFFFAOYSA-N
XLogP0.84
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.84
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 4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 106776600) is 4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(NN)nc(C(F)(F)F)n2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is GIYVEDAJYATQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N7OS/c1-2-19-7(20)17-18-8(19)21-5-3-4(16-13)14-6(15-5)9(10,11)12/h3H,2,13H2,1H3,(H,17,20)(H,14,15,16).
What are the key properties of 4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 321.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106776600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).