1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid

C12H19N3O3 — CID 62055419

IUPAC1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC1CCCCO1
InChIInChI=1S/C12H19N3O3/c1-2-5-10-11(12(16)17)13-14-15(10)8-9-6-3-4-7-18-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyUFDZMVPEOMYAQO-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.50
Rot. Bonds5

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

1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 62055419) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid
PubChem CID62055419
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC1CCCCO1
InChIInChI=1S/C12H19N3O3/c1-2-5-10-11(12(16)17)13-14-15(10)8-9-6-3-4-7-18-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyUFDZMVPEOMYAQO-UHFFFAOYSA-N
XLogP1.50
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
CID 103121895
5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid
CID 103119379
1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 94942250
1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645256
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
CID 82205617
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
CID 62054405
1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056126
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid
CID 103119018

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid (CID 62055419) is 1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CC1CCCCO1.
What is the InChIKey of 1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is UFDZMVPEOMYAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-5-10-11(12(16)17)13-14-15(10)8-9-6-3-4-7-18-9/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid?
1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62055419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).