1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid

C11H8N6O3 — CID 102645152

IUPAC1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ncno2)c1-c1ccncc1
InChIInChI=1S/C11H8N6O3/c18-11(19)9-10(7-1-3-12-4-2-7)17(16-15-9)5-8-13-6-14-20-8/h1-4,6H,5H2,(H,18,19)
InChIKeyWSCIVESFGMGCHN-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.47
Rot. Bonds4

About 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid

1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 102645152) has the molecular formula C11H8N6O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID102645152
Molecular FormulaC11H8N6O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ncno2)c1-c1ccncc1
InChIInChI=1S/C11H8N6O3/c18-11(19)9-10(7-1-3-12-4-2-7)17(16-15-9)5-8-13-6-14-20-8/h1-4,6H,5H2,(H,18,19)
InChIKeyWSCIVESFGMGCHN-UHFFFAOYSA-N
XLogP0.47
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645125
1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645064
1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645168
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056
1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645086
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645084
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 102645152) is 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ncno2)c1-c1ccncc1.
What is the InChIKey of 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is WSCIVESFGMGCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O3/c18-11(19)9-10(7-1-3-12-4-2-7)17(16-15-9)5-8-13-6-14-20-8/h1-4,6H,5H2,(H,18,19).
What are the key properties of 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).