3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C11H11F3N6OS — CID 31537121

IUPAC3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nnc1Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H11F3N6OS/c1-20-8(3-2-7(15)21)18-19-10(20)22-9-16-5-4-6(17-9)11(12,13)14/h4-5H,2-3H2,1H3,(H2,15,21)
InChIKeyCEPKEOIYYFYJAD-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.19
Rot. Bonds5

About 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 31537121) has the molecular formula C11H11F3N6OS and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID31537121
Molecular FormulaC11H11F3N6OS
Molecular Weight332.31 g/mol
Exact Mass332.07
IUPAC Name3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nnc1Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H11F3N6OS/c1-20-8(3-2-7(15)21)18-19-10(20)22-9-16-5-4-6(17-9)11(12,13)14/h4-5H,2-3H2,1H3,(H2,15,21)
InChIKeyCEPKEOIYYFYJAD-UHFFFAOYSA-N
XLogP1.19
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 31537121) is 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide is Cn1c(CCC(N)=O)nnc1Sc1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is CEPKEOIYYFYJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6OS/c1-20-8(3-2-7(15)21)18-19-10(20)22-9-16-5-4-6(17-9)11(12,13)14/h4-5H,2-3H2,1H3,(H2,15,21).
What are the key properties of 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 332.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 31537121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).