1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid

C12H17N5O3 — CID 103119619

IUPAC1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1c(C(=O)O)nnn1CC(C)O
InChIInChI=1S/C12H17N5O3/c1-6(18)5-17-11(10(12(19)20)13-15-17)9-7(2)14-16(4)8(9)3/h6,18H,5H2,1-4H3,(H,19,20)
InChIKeySPLMGYNFQSURKD-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.37
Rot. Bonds4

About 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid

1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103119619) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID103119619
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1c(C(=O)O)nnn1CC(C)O
InChIInChI=1S/C12H17N5O3/c1-6(18)5-17-11(10(12(19)20)13-15-17)9-7(2)14-16(4)8(9)3/h6,18H,5H2,1-4H3,(H,19,20)
InChIKeySPLMGYNFQSURKD-UHFFFAOYSA-N
XLogP0.37
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119683
1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119548
1-(1-methoxypropan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119948
5-cyclopentyl-1-(2-hydroxypropyl)triazole-4-carboxylic acid
CID 165475519
5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid
CID 102643024
5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid
CID 82407288
5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 103116179
1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
4-(2-methylpropyl)-2-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360493
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid (CID 103119619) is 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid is Cc1nn(C)c(C)c1-c1c(C(=O)O)nnn1CC(C)O.
What is the InChIKey of 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is SPLMGYNFQSURKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-6(18)5-17-11(10(12(19)20)13-15-17)9-7(2)14-16(4)8(9)3/h6,18H,5H2,1-4H3,(H,19,20).
What are the key properties of 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103119619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).