4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid

C20H28N4O3 — CID 119352643

IUPAC4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid
SMILESCCCc1c(C(=O)NCCCC(=O)O)nnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H28N4O3/c1-5-7-16-18(19(27)21-13-6-8-17(25)26)22-23-24(16)15-11-9-14(10-12-15)20(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,21,27)(H,25,26)
InChIKeyRQSJBDQUQKBLGI-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.11
Rot. Bonds8

About 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid

4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid (PubChem CID 119352643) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid
PubChem CID119352643
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid
SMILESCCCc1c(C(=O)NCCCC(=O)O)nnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H28N4O3/c1-5-7-16-18(19(27)21-13-6-8-17(25)26)22-23-24(16)15-11-9-14(10-12-15)20(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,21,27)(H,25,26)
InChIKeyRQSJBDQUQKBLGI-UHFFFAOYSA-N
XLogP3.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid
CID 119350150
1-(4-tert-butylphenyl)-N-methylsulfonyl-5-propyltriazole-4-carboxamide
CID 146154861
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
1-(4-methoxyphenyl)-N,5-dipropyltriazole-4-carboxamide
CID 17015604
N-cyclopropyl-1-[4-(3-phenylpropylcarbamoyl)phenyl]-5-propyltriazole-4-carboxamide
CID 68519299
N-cyclopropyl-1-[4-(cyclopropylcarbamoyl)phenyl]-5-propyltriazole-4-carboxamide
CID 68513644
[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400420
7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
CID 119227588
N-(2-fluorophenyl)-1-phenyl-5-propyltriazole-4-carboxamide
CID 17015504
N-cyclopropyl-5-propyl-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazole-4-carboxamide
CID 86629791
2-methyl-1-(1-phenyl-5-propyltriazol-4-yl)propan-1-one
CID 118564531
4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid
CID 122091567

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid (CID 119352643) is 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid is CCCc1c(C(=O)NCCCC(=O)O)nnn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid?
The InChIKey is RQSJBDQUQKBLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-7-16-18(19(27)21-13-6-8-17(25)26)22-23-24(16)15-11-9-14(10-12-15)20(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,21,27)(H,25,26).
What are the key properties of 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid?
4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid has a molecular weight of 372.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119352643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).