1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid

C13H19N5O3 — CID 62055423

IUPAC1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1nnc(C(C)(C)C)o1
InChIInChI=1S/C13H19N5O3/c1-5-6-8-10(11(19)20)15-17-18(8)7-9-14-16-12(21-9)13(2,3)4/h5-7H2,1-4H3,(H,19,20)
InChIKeyPBMWVTJTPLYNLB-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.66
Rot. Bonds5

About 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid

1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62055423) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID62055423
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1nnc(C(C)(C)C)o1
InChIInChI=1S/C13H19N5O3/c1-5-6-8-10(11(19)20)15-17-18(8)7-9-14-16-12(21-9)13(2,3)4/h5-7H2,1-4H3,(H,19,20)
InChIKeyPBMWVTJTPLYNLB-UHFFFAOYSA-N
XLogP1.66
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055959
1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054917
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581
5-(2-methoxyethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102645968
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
CID 62054405
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056126
5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 63899667
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62060734

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (CID 62055423) is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1nnc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is PBMWVTJTPLYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-5-6-8-10(11(19)20)15-17-18(8)7-9-14-16-12(21-9)13(2,3)4/h5-7H2,1-4H3,(H,19,20).
What are the key properties of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62055423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).