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

C7H11N3O2 — CID 17028193

IUPAC2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESCC(C)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-4(2)7-8-5(9-10-7)3-6(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)
InChIKeyHGZUYYDHNDOCLA-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.56
Rot. Bonds3

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

2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid (PubChem CID 17028193) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
PubChem CID17028193
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESCC(C)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-4(2)7-8-5(9-10-7)3-6(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)
InChIKeyHGZUYYDHNDOCLA-UHFFFAOYSA-N
XLogP0.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The IUPAC name of 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid (CID 17028193) is 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid is CC(C)c1n[nH]c(CC(=O)O)n1.
What is the InChIKey of 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The InChIKey is HGZUYYDHNDOCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-4(2)7-8-5(9-10-7)3-6(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10).
What are the key properties of 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid has a molecular weight of 169.18 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid is sourced from PubChem (CID 17028193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).