acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid

C12H14N4O4 — CID 175349692

IUPACacetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid
SMILESCC(=O)O.Cc1ccc(-n2nnc(C)c2C(=O)O)cn1
InChIInChI=1S/C10H10N4O2.C2H4O2/c1-6-3-4-8(5-11-6)14-9(10(15)16)7(2)12-13-14;1-2(3)4/h3-5H,1-2H3,(H,15,16);1H3,(H,3,4)
InChIKeyQCJNCQLCMDDMFX-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.07
Rot. Bonds2

About acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid

acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid (PubChem CID 175349692) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid
PubChem CID175349692
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Nameacetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid
SMILESCC(=O)O.Cc1ccc(-n2nnc(C)c2C(=O)O)cn1
InChIInChI=1S/C10H10N4O2.C2H4O2/c1-6-3-4-8(5-11-6)14-9(10(15)16)7(2)12-13-14;1-2(3)4/h3-5H,1-2H3,(H,15,16);1H3,(H,3,4)
InChIKeyQCJNCQLCMDDMFX-UHFFFAOYSA-N
XLogP1.07
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid
CID 175349693
4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid
CID 175679347
4,5-dimethyl-1-(6-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 156748404
5-(4-methyl-2-pyridinyl)-1-(6-methyl-3-pyridinyl)pyrazole-3-carboxylic acid
CID 59003597
4-hydroxy-1-(6-methyl-3-pyridinyl)-6-oxopyridine-2-carboxylic acid
CID 114207546
1-(6-methyl-3-pyridinyl)-5-oxopyrrolidine-2-carboxylic acid
CID 171100779
1-methyl-3-(6-methyl-3-pyridinyl)imidazolidin-2-one
CID 170445532
1-phenyltriazole-4,5-dicarboxylic acid
CID 555209
ethane;2-methyl-5-(4-methyltriazol-1-yl)pyridine
CID 157044082
tert-butyl 3-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 118060458
5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid
CID 82407288
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 115491057

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid?
The IUPAC name of acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid (CID 175349692) is acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid.
What is the SMILES notation for acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid?
The canonical SMILES for acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid is CC(=O)O.Cc1ccc(-n2nnc(C)c2C(=O)O)cn1.
What is the InChIKey of acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid?
The InChIKey is QCJNCQLCMDDMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2.C2H4O2/c1-6-3-4-8(5-11-6)14-9(10(15)16)7(2)12-13-14;1-2(3)4/h3-5H,1-2H3,(H,15,16);1H3,(H,3,4).
What are the key properties of acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid?
acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid is sourced from PubChem (CID 175349692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).