ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate

C12H20N4O3 — CID 54899007

IUPACethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)CCn1cncn1
InChIInChI=1S/C12H20N4O3/c1-3-6-15(8-12(18)19-4-2)11(17)5-7-16-10-13-9-14-16/h9-10H,3-8H2,1-2H3
InChIKeyMOLMTCYLIKRLGW-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.47
Rot. Bonds8

About ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate

ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate (PubChem CID 54899007) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
PubChem CID54899007
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nameethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)CCn1cncn1
InChIInChI=1S/C12H20N4O3/c1-3-6-15(8-12(18)19-4-2)11(17)5-7-16-10-13-9-14-16/h9-10H,3-8H2,1-2H3
InChIKeyMOLMTCYLIKRLGW-UHFFFAOYSA-N
XLogP0.47
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate (CID 54899007) is ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate is CCCN(CC(=O)OCC)C(=O)CCn1cncn1.
What is the InChIKey of ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
The InChIKey is MOLMTCYLIKRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-6-15(8-12(18)19-4-2)11(17)5-7-16-10-13-9-14-16/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate has a molecular weight of 268.32 g/mol, XLogP of 0.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate is sourced from PubChem (CID 54899007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).