1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid

C12H20N4O4 — CID 114950235

IUPAC1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)CC1(O)CCOCC1
InChIInChI=1S/C12H20N4O4/c1-15(9-12(19)2-6-20-7-3-12)4-5-16-8-10(11(17)18)13-14-16/h8,19H,2-7,9H2,1H3,(H,17,18)
InChIKeyJLCVNRWEAUNVQD-UHFFFAOYSA-N
MW284.32 g/mol
LogP-0.55
Rot. Bonds6

About 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid

1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 114950235) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
PubChem CID114950235
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)CC1(O)CCOCC1
InChIInChI=1S/C12H20N4O4/c1-15(9-12(19)2-6-20-7-3-12)4-5-16-8-10(11(17)18)13-14-16/h8,19H,2-7,9H2,1H3,(H,17,18)
InChIKeyJLCVNRWEAUNVQD-UHFFFAOYSA-N
XLogP-0.55
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 63711885
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61442683
1-[2-[methyl(oxolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 82753610
1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43564382
1-[2-[cyclopentyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43267317
1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]imidazolidin-2-one
CID 114952986
4-[[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]methyl]oxan-4-ol
CID 114952881
1-[2-[(1-hydroxycyclobutyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103268366
1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid
CID 62254735
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid (CID 114950235) is 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)CC1(O)CCOCC1.
What is the InChIKey of 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is JLCVNRWEAUNVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-15(9-12(19)2-6-20-7-3-12)4-5-16-8-10(11(17)18)13-14-16/h8,19H,2-7,9H2,1H3,(H,17,18).
What are the key properties of 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of -0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114950235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).