ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate

C16H19N5O3S — CID 663342

IUPACethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESC=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccccn1
InChIInChI=1S/C16H19N5O3S/c1-3-9-21-15(12-7-5-6-8-17-12)19-20-16(21)25-11-13(22)18-10-14(23)24-4-2/h3,5-8H,1,4,9-11H2,2H3,(H,18,22)
InChIKeyXNNMYVFGQBQEIP-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.30
Rot. Bonds9

About ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 663342) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
PubChem CID663342
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Nameethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESC=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccccn1
InChIInChI=1S/C16H19N5O3S/c1-3-9-21-15(12-7-5-6-8-17-12)19-20-16(21)25-11-13(22)18-10-14(23)24-4-2/h3,5-8H,1,4,9-11H2,2H3,(H,18,22)
InChIKeyXNNMYVFGQBQEIP-UHFFFAOYSA-N
XLogP1.30
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (CID 663342) is ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccccn1.
What is the InChIKey of ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is XNNMYVFGQBQEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-3-9-21-15(12-7-5-6-8-17-12)19-20-16(21)25-11-13(22)18-10-14(23)24-4-2/h3,5-8H,1,4,9-11H2,2H3,(H,18,22).
What are the key properties of ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 361.43 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 663342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).