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

C14H24N4O3S — CID 3214894

IUPACethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCCn1c(SCC(=O)NCC(=O)OCC)nnc1C(C)C
InChIInChI=1S/C14H24N4O3S/c1-5-7-18-13(10(3)4)16-17-14(18)22-9-11(19)15-8-12(20)21-6-2/h10H,5-9H2,1-4H3,(H,15,19)
InChIKeyPINJHGINQPHBDX-UHFFFAOYSA-N
MW328.44 g/mol
LogP1.58
Rot. Bonds9

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

ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 3214894) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
PubChem CID3214894
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Nameethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCCn1c(SCC(=O)NCC(=O)OCC)nnc1C(C)C
InChIInChI=1S/C14H24N4O3S/c1-5-7-18-13(10(3)4)16-17-14(18)22-9-11(19)15-8-12(20)21-6-2/h10H,5-9H2,1-4H3,(H,15,19)
InChIKeyPINJHGINQPHBDX-UHFFFAOYSA-N
XLogP1.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (CID 3214894) is ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is CCCn1c(SCC(=O)NCC(=O)OCC)nnc1C(C)C.
What is the InChIKey of ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is PINJHGINQPHBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-5-7-18-13(10(3)4)16-17-14(18)22-9-11(19)15-8-12(20)21-6-2/h10H,5-9H2,1-4H3,(H,15,19).
What are the key properties of ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 328.44 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 3214894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).