1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

C12H17N5O3 — CID 103115147

IUPAC1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCC(C)(C)O)cn1
InChIInChI=1S/C12H17N5O3/c1-12(2,20)4-5-17-10(8-6-13-16(3)7-8)9(11(18)19)14-15-17/h6-7,20H,4-5H2,1-3H3,(H,18,19)
InChIKeyQLRRXZCLKBWARJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.54
Rot. Bonds5

About 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115147) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115147
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCC(C)(C)O)cn1
InChIInChI=1S/C12H17N5O3/c1-12(2,20)4-5-17-10(8-6-13-16(3)7-8)9(11(18)19)14-15-17/h6-7,20H,4-5H2,1-3H3,(H,18,19)
InChIKeyQLRRXZCLKBWARJ-UHFFFAOYSA-N
XLogP0.54
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
1-(3-hydroxy-3-methylbutyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115550
1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115219
5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 103115225
1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115227
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103116382
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115223

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (CID 103115147) is 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is Cn1cc(-c2c(C(=O)O)nnn2CCC(C)(C)O)cn1.
What is the InChIKey of 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is QLRRXZCLKBWARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-12(2,20)4-5-17-10(8-6-13-16(3)7-8)9(11(18)19)14-15-17/h6-7,20H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).