1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid

C14H15N3O3 — CID 102642638

IUPAC1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CCOC2)c1-c1ccccc1
InChIInChI=1S/C14H15N3O3/c18-14(19)12-13(11-4-2-1-3-5-11)17(16-15-12)8-10-6-7-20-9-10/h1-5,10H,6-9H2,(H,18,19)
InChIKeyBZUBJCYNDAVPFC-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.68
Rot. Bonds4

About 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid

1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid (PubChem CID 102642638) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid
PubChem CID102642638
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CCOC2)c1-c1ccccc1
InChIInChI=1S/C14H15N3O3/c18-14(19)12-13(11-4-2-1-3-5-11)17(16-15-12)8-10-6-7-20-9-10/h1-5,10H,6-9H2,(H,18,19)
InChIKeyBZUBJCYNDAVPFC-UHFFFAOYSA-N
XLogP1.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642508
1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645086
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid
CID 103119018
5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
CID 102642654
4-(oxolan-3-ylmethyl)-3-phenyl-1,2,4-oxadiazol-5-one
CID 75368885
4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 97210991
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-(oxan-4-ylmethyl)indazole-3-carboxylic acid
CID 55178208
1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642580
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
1-[[(3S)-oxolan-3-yl]methyl]-5-(3-phenylpropyl)tetrazole
CID 96563463

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid (CID 102642638) is 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid is O=C(O)c1nnn(CC2CCOC2)c1-c1ccccc1.
What is the InChIKey of 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid?
The InChIKey is BZUBJCYNDAVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-14(19)12-13(11-4-2-1-3-5-11)17(16-15-12)8-10-6-7-20-9-10/h1-5,10H,6-9H2,(H,18,19).
What are the key properties of 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid?
1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 102642638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).