3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid

C10H14N6O2 — CID 107461079

IUPAC3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
SMILESCc1nnc(Cn2cc(CCC(=O)O)nn2)n1C
InChIInChI=1S/C10H14N6O2/c1-7-11-13-9(15(7)2)6-16-5-8(12-14-16)3-4-10(17)18/h5H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyQNDDFOKWAAIWNZ-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.22
Rot. Bonds5

About 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid

3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107461079) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID107461079
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
SMILESCc1nnc(Cn2cc(CCC(=O)O)nn2)n1C
InChIInChI=1S/C10H14N6O2/c1-7-11-13-9(15(7)2)6-16-5-8(12-14-16)3-4-10(17)18/h5H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyQNDDFOKWAAIWNZ-UHFFFAOYSA-N
XLogP-0.22
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461851
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62061064
3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107461013
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107460628
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
3-[1-(2-cyclopropylethyl)triazol-4-yl]propanoic acid
CID 107460777

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid (CID 107461079) is 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid is Cc1nnc(Cn2cc(CCC(=O)O)nn2)n1C.
What is the InChIKey of 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is QNDDFOKWAAIWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c1-7-11-13-9(15(7)2)6-16-5-8(12-14-16)3-4-10(17)18/h5H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 250.26 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107461079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).