ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate

C12H17N7O3 — CID 177372056

IUPACethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(Cn2cnc(N)nc2=O)nn1
InChIInChI=1S/C12H17N7O3/c1-2-22-10(20)4-3-5-19-7-9(16-17-19)6-18-8-14-11(13)15-12(18)21/h7-8H,2-6H2,1H3,(H2,13,15,21)
InChIKeyWEGUCKLKEKKXKQ-UHFFFAOYSA-N
MW307.31 g/mol
LogP-0.80
Rot. Bonds7

About ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate

ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate (PubChem CID 177372056) has the molecular formula C12H17N7O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate
PubChem CID177372056
Molecular FormulaC12H17N7O3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Nameethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(Cn2cnc(N)nc2=O)nn1
InChIInChI=1S/C12H17N7O3/c1-2-22-10(20)4-3-5-19-7-9(16-17-19)6-18-8-14-11(13)15-12(18)21/h7-8H,2-6H2,1H3,(H2,13,15,21)
InChIKeyWEGUCKLKEKKXKQ-UHFFFAOYSA-N
XLogP-0.80
TPSA130.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate with MolForge

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Related Compounds

ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
4-amino-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,3,5-triazin-2-one
CID 57241906
4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid
CID 177372085
ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate
CID 163333250
ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate
CID 101345849
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
ethyl 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 119053470
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate (CID 177372056) is ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate is CCOC(=O)CCCn1cc(Cn2cnc(N)nc2=O)nn1.
What is the InChIKey of ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate?
The InChIKey is WEGUCKLKEKKXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O3/c1-2-22-10(20)4-3-5-19-7-9(16-17-19)6-18-8-14-11(13)15-12(18)21/h7-8H,2-6H2,1H3,(H2,13,15,21).
What are the key properties of ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate?
ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate has a molecular weight of 307.31 g/mol, XLogP of -0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate is sourced from PubChem (CID 177372056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).