ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate

C12H20N4O3S — CID 3212536

IUPACethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(C(C)C)n1C
InChIInChI=1S/C12H20N4O3S/c1-5-19-10(18)6-13-9(17)7-20-12-15-14-11(8(2)3)16(12)4/h8H,5-7H2,1-4H3,(H,13,17)
InChIKeyWSCSTJIQKWISJF-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.71
Rot. Bonds7

About ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 3212536) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
PubChem CID3212536
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Nameethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(C(C)C)n1C
InChIInChI=1S/C12H20N4O3S/c1-5-19-10(18)6-13-9(17)7-20-12-15-14-11(8(2)3)16(12)4/h8H,5-7H2,1-4H3,(H,13,17)
InChIKeyWSCSTJIQKWISJF-UHFFFAOYSA-N
XLogP0.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (CID 3212536) is ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(C(C)C)n1C.
What is the InChIKey of ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is WSCSTJIQKWISJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-5-19-10(18)6-13-9(17)7-20-12-15-14-11(8(2)3)16(12)4/h8H,5-7H2,1-4H3,(H,13,17).
What are the key properties of ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 300.38 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 3212536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).