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

C11H12F3N5OS — CID 102720320

IUPAC3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNc1cc(C(F)(F)F)cc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C11H12F3N5OS/c1-3-15-7-4-6(11(12,13)14)5-8(16-7)21-10-18-17-9(20)19(10)2/h4-5H,3H2,1-2H3,(H,15,16)(H,17,20)
InChIKeyKLPKOQQAGYCSEO-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.11
Rot. Bonds4

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

3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 102720320) has the molecular formula C11H12F3N5OS and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID102720320
Molecular FormulaC11H12F3N5OS
Molecular Weight319.31 g/mol
Exact Mass319.07
IUPAC Name3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNc1cc(C(F)(F)F)cc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C11H12F3N5OS/c1-3-15-7-4-6(11(12,13)14)5-8(16-7)21-10-18-17-9(20)19(10)2/h4-5H,3H2,1-2H3,(H,15,16)(H,17,20)
InChIKeyKLPKOQQAGYCSEO-UHFFFAOYSA-N
XLogP2.11
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 102720320) is 3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is CCNc1cc(C(F)(F)F)cc(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is KLPKOQQAGYCSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5OS/c1-3-15-7-4-6(11(12,13)14)5-8(16-7)21-10-18-17-9(20)19(10)2/h4-5H,3H2,1-2H3,(H,15,16)(H,17,20).
What are the key properties of 3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 319.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(ethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102720320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).