2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid

C8H13N3O2 — CID 62720532

IUPAC2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)c1nc(CC(=O)O)n(C)n1
InChIInChI=1S/C8H13N3O2/c1-5(2)8-9-6(4-7(12)13)11(3)10-8/h5H,4H2,1-3H3,(H,12,13)
InChIKeyIKOPYKJXRKDTJV-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.57
Rot. Bonds3

About 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid

2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid (PubChem CID 62720532) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid
PubChem CID62720532
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)c1nc(CC(=O)O)n(C)n1
InChIInChI=1S/C8H13N3O2/c1-5(2)8-9-6(4-7(12)13)11(3)10-8/h5H,4H2,1-3H3,(H,12,13)
InChIKeyIKOPYKJXRKDTJV-UHFFFAOYSA-N
XLogP0.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid (CID 62720532) is 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid is CC(C)c1nc(CC(=O)O)n(C)n1.
What is the InChIKey of 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is IKOPYKJXRKDTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)8-9-6(4-7(12)13)11(3)10-8/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid?
2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 183.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 62720532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).