4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid

C12H18N4O4 — CID 115438215

IUPAC4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(CCn1ccnn1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H18N4O4/c17-10(1-5-16-6-4-14-15-16)13-9-12(11(18)19)2-7-20-8-3-12/h4,6H,1-3,5,7-9H2,(H,13,17)(H,18,19)
InChIKeyMLBWMKIBAKWDNE-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.33
Rot. Bonds6

About 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid

4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 115438215) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID115438215
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(CCn1ccnn1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H18N4O4/c17-10(1-5-16-6-4-14-15-16)13-9-12(11(18)19)2-7-20-8-3-12/h4,6H,1-3,5,7-9H2,(H,13,17)(H,18,19)
InChIKeyMLBWMKIBAKWDNE-UHFFFAOYSA-N
XLogP-0.33
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-3-(triazol-1-yl)propanamide
CID 79039105
3-[[3-(Triazol-1-yl)propanoylamino]methyl]pentanoic acid
CID 81065764
2-Methyl-2-[[3-(triazol-1-yl)propanoylamino]methyl]butanoic acid
CID 81941741
4-(Triazol-1-ylmethyl)oxane-4-carboxylic acid
CID 84678263
4-cyano-N-[2-(triazol-1-yl)ethyl]oxane-4-carboxamide
CID 104099707
2,2-Diethyl-4-oxo-4-[3-(triazol-1-yl)propylamino]butanoic acid
CID 104436694
4-(aminomethyl)-N-[2-(triazol-1-yl)ethyl]oxane-4-carboxamide
CID 104443933
4-(aminomethyl)-N-[3-(triazol-1-yl)propyl]oxane-4-carboxamide
CID 104443949
4-amino-N-[3-(triazol-1-yl)propyl]oxane-4-carboxamide
CID 104445497
4-cyano-N-[3-(triazol-1-yl)propyl]oxane-4-carboxamide
CID 104445707
4-carbamothioyl-N-[2-(triazol-1-yl)ethyl]oxane-4-carboxamide
CID 104445823
4-carbamothioyl-N-[3-(triazol-1-yl)propyl]oxane-4-carboxamide
CID 104445843

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid (CID 115438215) is 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid is O=C(CCn1ccnn1)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is MLBWMKIBAKWDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-10(1-5-16-6-4-14-15-16)13-9-12(11(18)19)2-7-20-8-3-12/h4,6H,1-3,5,7-9H2,(H,13,17)(H,18,19).
What are the key properties of 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid?
4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).