1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid

C16H19N3O4 — CID 94940279

IUPAC1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)nnn1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H19N3O4/c1-4-10(5-2)14-13(15(20)21)17-18-19(14)12-8-6-7-11(9-12)16(22)23-3/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeyCSOHCESEYIDFCW-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.66
Rot. Bonds6

About 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid

1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid (PubChem CID 94940279) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
PubChem CID94940279
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)nnn1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H19N3O4/c1-4-10(5-2)14-13(15(20)21)17-18-19(14)12-8-6-7-11(9-12)16(22)23-3/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeyCSOHCESEYIDFCW-UHFFFAOYSA-N
XLogP2.66
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361289
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82200548
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 82361886
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
CID 82197303
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid (CID 94940279) is 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid is CCC(CC)c1c(C(=O)O)nnn1-c1cccc(C(=O)OC)c1.
What is the InChIKey of 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid?
The InChIKey is CSOHCESEYIDFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-10(5-2)14-13(15(20)21)17-18-19(14)12-8-6-7-11(9-12)16(22)23-3/h6-10H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid?
1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 94940279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).