5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid

C12H17N5O3 — CID 103121873

IUPAC5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1cnc(Cn2nnc(C(=O)O)c2CN)o1
InChIInChI=1S/C12H17N5O3/c1-12(2,3)8-5-14-9(20-8)6-17-7(4-13)10(11(18)19)15-16-17/h5H,4,6,13H2,1-3H3,(H,18,19)
InChIKeyAVOMVCFONGEPSL-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.77
Rot. Bonds4

About 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103121873) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID103121873
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1cnc(Cn2nnc(C(=O)O)c2CN)o1
InChIInChI=1S/C12H17N5O3/c1-12(2,3)8-5-14-9(20-8)6-17-7(4-13)10(11(18)19)15-16-17/h5H,4,6,13H2,1-3H3,(H,18,19)
InChIKeyAVOMVCFONGEPSL-UHFFFAOYSA-N
XLogP0.77
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644641
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55133640
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054055
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62056298
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 62060439
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62061268
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643362
Ethyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103105020
Methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105862
5-(2-Aminoethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 103119102
5-[[(5-Ethyl-1,3-oxazol-2-yl)methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106371591
1-Methyl-5-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]pyrazole-4-carboxylic acid
CID 106372365

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid (CID 103121873) is 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid is CC(C)(C)c1cnc(Cn2nnc(C(=O)O)c2CN)o1.
What is the InChIKey of 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is AVOMVCFONGEPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-12(2,3)8-5-14-9(20-8)6-17-7(4-13)10(11(18)19)15-16-17/h5H,4,6,13H2,1-3H3,(H,18,19).
What are the key properties of 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).