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

C12H20N4O3S — CID 18140093

IUPACmethyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CSc1n[nH]c(C)n1)C(=O)OC
InChIInChI=1S/C12H20N4O3S/c1-5-7(2)10(11(18)19-4)14-9(17)6-20-12-13-8(3)15-16-12/h7,10H,5-6H2,1-4H3,(H,14,17)(H,13,15,16)
InChIKeyDHRNWTGWGNNKMG-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.91
Rot. Bonds7

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

methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate (PubChem CID 18140093) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
PubChem CID18140093
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Namemethyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CSc1n[nH]c(C)n1)C(=O)OC
InChIInChI=1S/C12H20N4O3S/c1-5-7(2)10(11(18)19-4)14-9(17)6-20-12-13-8(3)15-16-12/h7,10H,5-6H2,1-4H3,(H,14,17)(H,13,15,16)
InChIKeyDHRNWTGWGNNKMG-UHFFFAOYSA-N
XLogP0.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate (CID 18140093) is methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate is CCC(C)C(NC(=O)CSc1n[nH]c(C)n1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate?
The InChIKey is DHRNWTGWGNNKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-5-7(2)10(11(18)19-4)14-9(17)6-20-12-13-8(3)15-16-12/h7,10H,5-6H2,1-4H3,(H,14,17)(H,13,15,16).
What are the key properties of methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate?
methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate has a molecular weight of 300.38 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate is sourced from PubChem (CID 18140093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).