5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid

C16H19N3O4 — CID 94940254

IUPAC5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
SMILESCC(C)OC(=O)c1cccc(-n2nnc(C(=O)O)c2C(C)C)c1
InChIInChI=1S/C16H19N3O4/c1-9(2)14-13(15(20)21)17-18-19(14)12-7-5-6-11(8-12)16(22)23-10(3)4/h5-10H,1-4H3,(H,20,21)
InChIKeyVOJUCTRSEFOBAE-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.65
Rot. Bonds5

About 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid

5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid (PubChem CID 94940254) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
PubChem CID94940254
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
SMILESCC(C)OC(=O)c1cccc(-n2nnc(C(=O)O)c2C(C)C)c1
InChIInChI=1S/C16H19N3O4/c1-9(2)14-13(15(20)21)17-18-19(14)12-7-5-6-11(8-12)16(22)23-10(3)4/h5-10H,1-4H3,(H,20,21)
InChIKeyVOJUCTRSEFOBAE-UHFFFAOYSA-N
XLogP2.65
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate
CID 82200637
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
CID 82197379
1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 94940279
propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82228047
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
CID 82197303
1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107622126
1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 65436372
1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325155
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361289
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid (CID 94940254) is 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid is CC(C)OC(=O)c1cccc(-n2nnc(C(=O)O)c2C(C)C)c1.
What is the InChIKey of 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid?
The InChIKey is VOJUCTRSEFOBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-9(2)14-13(15(20)21)17-18-19(14)12-7-5-6-11(8-12)16(22)23-10(3)4/h5-10H,1-4H3,(H,20,21).
What are the key properties of 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid?
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).