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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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-(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
3-(1,1-Dimethylethyl)-1-methyl-1H-1,2,4-triazole-5-acetic acid
CID 62722148
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-(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).