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

C9H15N3O2 — CID 62722148

IUPAC2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid
SMILESCn1nc(C(C)(C)C)nc1CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-9(2,3)8-10-6(5-7(13)14)12(4)11-8/h5H2,1-4H3,(H,13,14)
InChIKeyUJCHCQJOFWOQBF-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.74
Rot. Bonds2

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

2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid (PubChem CID 62722148) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid
PubChem CID62722148
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid
SMILESCn1nc(C(C)(C)C)nc1CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-9(2,3)8-10-6(5-7(13)14)12(4)11-8/h5H2,1-4H3,(H,13,14)
InChIKeyUJCHCQJOFWOQBF-UHFFFAOYSA-N
XLogP0.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
CID 1096336
3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butanoic acid
CID 648443
2-(3-isopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720532
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720548
sodium 2-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)acetate
CID 155973633
(S)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butyric acid
CID 1096341
1-Ethyl-3-(ethoxycarbonyl)methyl-5-methyl-1h-1,2,4-triazole
CID 85859134
2-(4-methyl-4H-1,2,4-triazol-3-yl)acetic acid
CID 54443549
2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62695099
2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetic acid
CID 62696238
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 63072713

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid (CID 62722148) is 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid is Cn1nc(C(C)(C)C)nc1CC(=O)O.
What is the InChIKey of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is UJCHCQJOFWOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,3)8-10-6(5-7(13)14)12(4)11-8/h5H2,1-4H3,(H,13,14).
What are the key properties of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid?
2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 197.24 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 62722148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).