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

C8H10N6O2 — CID 107461789

IUPAC2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
SMILESCn1cnnc1Cn1cc(CC(=O)O)nn1
InChIInChI=1S/C8H10N6O2/c1-13-5-9-11-7(13)4-14-3-6(10-12-14)2-8(15)16/h3,5H,2,4H2,1H3,(H,15,16)
InChIKeyOCPQCLQRMRYMKE-UHFFFAOYSA-N
MW222.21 g/mol
LogP-0.92
Rot. Bonds4

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

2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461789) has the molecular formula C8H10N6O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
PubChem CID107461789
Molecular FormulaC8H10N6O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
SMILESCn1cnnc1Cn1cc(CC(=O)O)nn1
InChIInChI=1S/C8H10N6O2/c1-13-5-9-11-7(13)4-14-3-6(10-12-14)2-8(15)16/h3,5H,2,4H2,1H3,(H,15,16)
InChIKeyOCPQCLQRMRYMKE-UHFFFAOYSA-N
XLogP-0.92
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid (CID 107461789) is 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid is Cn1cnnc1Cn1cc(CC(=O)O)nn1.
What is the InChIKey of 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid?
The InChIKey is OCPQCLQRMRYMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2/c1-13-5-9-11-7(13)4-14-3-6(10-12-14)2-8(15)16/h3,5H,2,4H2,1H3,(H,15,16).
What are the key properties of 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid?
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid has a molecular weight of 222.21 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).