methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate

C13H19F3N4O3S — CID 18202139

IUPACmethyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CSc1nnc(C(F)(F)F)n1C)C(=O)OC
InChIInChI=1S/C13H19F3N4O3S/c1-5-7(2)9(10(22)23-4)17-8(21)6-24-12-19-18-11(20(12)3)13(14,15)16/h7,9H,5-6H2,1-4H3,(H,17,21)
InChIKeyTVIQZJRSHRJLSJ-UHFFFAOYSA-N
MW368.38 g/mol
LogP1.63
Rot. Bonds7

About methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate

methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate (PubChem CID 18202139) has the molecular formula C13H19F3N4O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate
PubChem CID18202139
Molecular FormulaC13H19F3N4O3S
Molecular Weight368.38 g/mol
Exact Mass368.11
IUPAC Namemethyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CSc1nnc(C(F)(F)F)n1C)C(=O)OC
InChIInChI=1S/C13H19F3N4O3S/c1-5-7(2)9(10(22)23-4)17-8(21)6-24-12-19-18-11(20(12)3)13(14,15)16/h7,9H,5-6H2,1-4H3,(H,17,21)
InChIKeyTVIQZJRSHRJLSJ-UHFFFAOYSA-N
XLogP1.63
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate (CID 18202139) is methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate is CCC(C)C(NC(=O)CSc1nnc(C(F)(F)F)n1C)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate?
The InChIKey is TVIQZJRSHRJLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O3S/c1-5-7(2)9(10(22)23-4)17-8(21)6-24-12-19-18-11(20(12)3)13(14,15)16/h7,9H,5-6H2,1-4H3,(H,17,21).
What are the key properties of methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate?
methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate has a molecular weight of 368.38 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]pentanoate is sourced from PubChem (CID 18202139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).