5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid

C15H19N3O2 — CID 62060762

IUPAC5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H19N3O2/c1-4-13-14(15(19)20)16-17-18(13)9-11-5-7-12(8-6-11)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyPVDAPUUPORECLH-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.71
Rot. Bonds5

About 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid

5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 62060762) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
PubChem CID62060762
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H19N3O2/c1-4-13-14(15(19)20)16-17-18(13)9-11-5-7-12(8-6-11)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyPVDAPUUPORECLH-UHFFFAOYSA-N
XLogP2.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645581
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
5-ethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060124
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid (CID 62060762) is 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1ccc(C(C)C)cc1.
What is the InChIKey of 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is PVDAPUUPORECLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-13-14(15(19)20)16-17-18(13)9-11-5-7-12(8-6-11)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid?
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).