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

C8H13N3O2 — CID 18739530

IUPAC2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESCCC(C)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-3-5(2)8-9-6(10-11-8)4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeySMHQTZSZKLNTDR-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.95
Rot. Bonds4

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

2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid (PubChem CID 18739530) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
PubChem CID18739530
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESCCC(C)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-3-5(2)8-9-6(10-11-8)4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeySMHQTZSZKLNTDR-UHFFFAOYSA-N
XLogP0.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The IUPAC name of 2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid (CID 18739530) is 2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid is CCC(C)c1n[nH]c(CC(=O)O)n1.
What is the InChIKey of 2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The InChIKey is SMHQTZSZKLNTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-5(2)8-9-6(10-11-8)4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid?
2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid has a molecular weight of 183.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid is sourced from PubChem (CID 18739530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).