1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid

C11H19N3O2 — CID 62103502

IUPAC1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCC(C)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C11H19N3O2/c1-5-8(4)6-14-10(7(2)3)9(11(15)16)12-13-14/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyKDHPLALQVXISCV-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.15
Rot. Bonds5

About 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62103502) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62103502
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCC(C)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C11H19N3O2/c1-5-8(4)6-14-10(7(2)3)9(11(15)16)12-13-14/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyKDHPLALQVXISCV-UHFFFAOYSA-N
XLogP2.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 114496876
1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054353
1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 107052611
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049
1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059319
1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 82202226
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62059323

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 62103502) is 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid is CCC(C)Cn1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is KDHPLALQVXISCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-8(4)6-14-10(7(2)3)9(11(15)16)12-13-14/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62103502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).