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

C14H21N5O2 — CID 103119683

IUPAC1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCCC(CC)n1nnc(C(=O)O)c1-c1c(C)nn(C)c1C
InChIInChI=1S/C14H21N5O2/c1-6-10(7-2)19-13(12(14(20)21)15-17-19)11-8(3)16-18(5)9(11)4/h10H,6-7H2,1-5H3,(H,20,21)
InChIKeyRLHIQXBRPAKPRV-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.35
Rot. Bonds5

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

1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103119683) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID103119683
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCCC(CC)n1nnc(C(=O)O)c1-c1c(C)nn(C)c1C
InChIInChI=1S/C14H21N5O2/c1-6-10(7-2)19-13(12(14(20)21)15-17-19)11-8(3)16-18(5)9(11)4/h10H,6-7H2,1-5H3,(H,20,21)
InChIKeyRLHIQXBRPAKPRV-UHFFFAOYSA-N
XLogP2.35
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methoxypropan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119948
1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119619
1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119548
5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102644341
5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102646007
1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid
CID 165474487
4-(2-methylpropyl)-2-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360493
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid
CID 63798219
1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-pentan-3-yltriazole-4-carboxylic acid
CID 103117274
ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate
CID 103105434

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid (CID 103119683) is 1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid is CCC(CC)n1nnc(C(=O)O)c1-c1c(C)nn(C)c1C.
What is the InChIKey of 1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is RLHIQXBRPAKPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-6-10(7-2)19-13(12(14(20)21)15-17-19)11-8(3)16-18(5)9(11)4/h10H,6-7H2,1-5H3,(H,20,21).
What are the key properties of 1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 291.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103119683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).