1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

C10H13N5O3 — CID 62055915

IUPAC1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2C(C)C)no1
InChIInChI=1S/C10H13N5O3/c1-5(2)9-8(10(16)17)12-14-15(9)4-7-11-6(3)18-13-7/h5H,4H2,1-3H3,(H,16,17)
InChIKeyXABSPHCRBLMLBS-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.84
Rot. Bonds4

About 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62055915) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62055915
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2C(C)C)no1
InChIInChI=1S/C10H13N5O3/c1-5(2)9-8(10(16)17)12-14-15(9)4-7-11-6(3)18-13-7/h5H,4H2,1-3H3,(H,16,17)
InChIKeyXABSPHCRBLMLBS-UHFFFAOYSA-N
XLogP0.84
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62055551
5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62054389
5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62059323
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105189
1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 107052611
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054353
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645617

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62055915) is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is Cc1nc(Cn2nnc(C(=O)O)c2C(C)C)no1.
What is the InChIKey of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is XABSPHCRBLMLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-5(2)9-8(10(16)17)12-14-15(9)4-7-11-6(3)18-13-7/h5H,4H2,1-3H3,(H,16,17).
What are the key properties of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62055915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).