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

C9H12N6O2 — CID 107461851

IUPAC2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
SMILESCc1nnc(Cn2cc(CC(=O)O)nn2)n1C
InChIInChI=1S/C9H12N6O2/c1-6-10-12-8(14(6)2)5-15-4-7(11-13-15)3-9(16)17/h4H,3,5H2,1-2H3,(H,16,17)
InChIKeyOMJASBREJCGQLY-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.61
Rot. Bonds4

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

2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461851) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
PubChem CID107461851
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
SMILESCc1nnc(Cn2cc(CC(=O)O)nn2)n1C
InChIInChI=1S/C9H12N6O2/c1-6-10-12-8(14(6)2)5-15-4-7(11-13-15)3-9(16)17/h4H,3,5H2,1-2H3,(H,16,17)
InChIKeyOMJASBREJCGQLY-UHFFFAOYSA-N
XLogP-0.61
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 107461079
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62061064
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461789
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461479
2-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461559
2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461773
N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66194558
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461617
2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461319
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid (CID 107461851) is 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid is Cc1nnc(Cn2cc(CC(=O)O)nn2)n1C.
What is the InChIKey of 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid?
The InChIKey is OMJASBREJCGQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-6-10-12-8(14(6)2)5-15-4-7(11-13-15)3-9(16)17/h4H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid?
2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid has a molecular weight of 236.23 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).