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

C10H11F3N6OS — CID 114566815

IUPAC3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNc1nc(Sc2n[nH]c(=O)n2C)cc(C(F)(F)F)n1
InChIInChI=1S/C10H11F3N6OS/c1-3-14-7-15-5(10(11,12)13)4-6(16-7)21-9-18-17-8(20)19(9)2/h4H,3H2,1-2H3,(H,17,20)(H,14,15,16)
InChIKeyDXIJUUYAQLVIRB-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.50
Rot. Bonds4

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

3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 114566815) has the molecular formula C10H11F3N6OS and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID114566815
Molecular FormulaC10H11F3N6OS
Molecular Weight320.30 g/mol
Exact Mass320.07
IUPAC Name3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNc1nc(Sc2n[nH]c(=O)n2C)cc(C(F)(F)F)n1
InChIInChI=1S/C10H11F3N6OS/c1-3-14-7-15-5(10(11,12)13)4-6(16-7)21-9-18-17-8(20)19(9)2/h4H,3H2,1-2H3,(H,17,20)(H,14,15,16)
InChIKeyDXIJUUYAQLVIRB-UHFFFAOYSA-N
XLogP1.50
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102720320
3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892539
N-ethyl-4-(1-methylpyrazol-4-yl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566792
4-tert-butylsulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566701
3-[2-(ethylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 103334802
3-[2-(ethylamino)quinazolin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80882976
3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80937504
4-methyl-3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80946770
N-ethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566913
3-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102761476
N-ethyl-4-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566632
4-[2-(dimethylamino)ethylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566898

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 114566815) is 3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCNc1nc(Sc2n[nH]c(=O)n2C)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is DXIJUUYAQLVIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6OS/c1-3-14-7-15-5(10(11,12)13)4-6(16-7)21-9-18-17-8(20)19(9)2/h4H,3H2,1-2H3,(H,17,20)(H,14,15,16).
What are the key properties of 3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 320.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114566815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).