1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid

C14H16N4O3 — CID 103137783

IUPAC1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCC1CCC(Cn2nnc(C(=O)O)c2-c2ccccn2)O1
InChIInChI=1S/C14H16N4O3/c1-9-5-6-10(21-9)8-18-13(11-4-2-3-7-15-11)12(14(19)20)16-17-18/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20)
InChIKeyISMNVLOFGDFTFS-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.61
Rot. Bonds4

About 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid

1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid (PubChem CID 103137783) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
PubChem CID103137783
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCC1CCC(Cn2nnc(C(=O)O)c2-c2ccccn2)O1
InChIInChI=1S/C14H16N4O3/c1-9-5-6-10(21-9)8-18-13(11-4-2-3-7-15-11)12(14(19)20)16-17-18/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20)
InChIKeyISMNVLOFGDFTFS-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-5-pyridin-2-yltriazole-4-carboxylic acid
CID 165493158
1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644259
1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644192
1-(furan-2-ylmethyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644188
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644240
1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 56769009
1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644206
5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 53366342
1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645086
ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate
CID 103137840
1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 53192991
methanol;2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine
CID 142801955

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid (CID 103137783) is 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid is CC1CCC(Cn2nnc(C(=O)O)c2-c2ccccn2)O1.
What is the InChIKey of 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The InChIKey is ISMNVLOFGDFTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-5-6-10(21-9)8-18-13(11-4-2-3-7-15-11)12(14(19)20)16-17-18/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20).
What are the key properties of 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 103137783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).