1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

C13H17N5O3 — CID 102645617

IUPAC1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1Cc1noc(C2CC2)n1
InChIInChI=1S/C13H17N5O3/c1-7(2)5-9-11(13(19)20)15-17-18(9)6-10-14-12(21-16-10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyMRTXEJKPIANSDH-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.48
Rot. Bonds6

About 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645617) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645617
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1Cc1noc(C2CC2)n1
InChIInChI=1S/C13H17N5O3/c1-7(2)5-9-11(13(19)20)15-17-18(9)6-10-14-12(21-16-10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyMRTXEJKPIANSDH-UHFFFAOYSA-N
XLogP1.48
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid
CID 102643203
5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid
CID 62056331
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103552004
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62055915
5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62055551
1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645623
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645744
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62054389
2-[5-(1-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 115077226
2-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606646

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645617) is 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1Cc1noc(C2CC2)n1.
What is the InChIKey of 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is MRTXEJKPIANSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-7(2)5-9-11(13(19)20)15-17-18(9)6-10-14-12(21-16-10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).