1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid

C13H15N3O3S — CID 102645256

IUPAC1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CCCCO2)c1-c1cccs1
InChIInChI=1S/C13H15N3O3S/c17-13(18)11-12(10-5-3-7-20-10)16(15-14-11)8-9-4-1-2-6-19-9/h3,5,7,9H,1-2,4,6,8H2,(H,17,18)
InChIKeyPHLBFNJXUKKSOE-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.27
Rot. Bonds4

About 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid

1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 102645256) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID102645256
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CCCCO2)c1-c1cccs1
InChIInChI=1S/C13H15N3O3S/c17-13(18)11-12(10-5-3-7-20-10)16(15-14-11)8-9-4-1-2-6-19-9/h3,5,7,9H,1-2,4,6,8H2,(H,17,18)
InChIKeyPHLBFNJXUKKSOE-UHFFFAOYSA-N
XLogP2.27
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645359
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
CID 103121895
1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid
CID 62055419
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645402
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645312
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid (CID 102645256) is 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(CC2CCCCO2)c1-c1cccs1.
What is the InChIKey of 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is PHLBFNJXUKKSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-13(18)11-12(10-5-3-7-20-10)16(15-14-11)8-9-4-1-2-6-19-9/h3,5,7,9H,1-2,4,6,8H2,(H,17,18).
What are the key properties of 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 293.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).