1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid

C14H16N4O3 — CID 102645086

IUPAC1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CCOCC2)c1-c1ccncc1
InChIInChI=1S/C14H16N4O3/c19-14(20)12-13(11-1-5-15-6-2-11)18(17-16-12)9-10-3-7-21-8-4-10/h1-2,5-6,10H,3-4,7-9H2,(H,19,20)
InChIKeyPWYFKARRJRKUKY-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.46
Rot. Bonds4

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

1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 102645086) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID102645086
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CCOCC2)c1-c1ccncc1
InChIInChI=1S/C14H16N4O3/c19-14(20)12-13(11-1-5-15-6-2-11)18(17-16-12)9-10-3-7-21-8-4-10/h1-2,5-6,10H,3-4,7-9H2,(H,19,20)
InChIKeyPWYFKARRJRKUKY-UHFFFAOYSA-N
XLogP1.46
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid
CID 102642638
1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642508
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645152
1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645084
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645064
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645125
1-(oxan-4-ylmethyl)indazole-3-carboxylic acid
CID 55178208

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 102645086) is 1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(CC2CCOCC2)c1-c1ccncc1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is PWYFKARRJRKUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-14(20)12-13(11-1-5-15-6-2-11)18(17-16-12)9-10-3-7-21-8-4-10/h1-2,5-6,10H,3-4,7-9H2,(H,19,20).
What are the key properties of 1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).