5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid

C18H24N4O3 — CID 119234576

IUPAC5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
SMILESCc1nc(C(=O)NCCCCC(=O)O)nn1-c1ccccc1C(C)C
InChIInChI=1S/C18H24N4O3/c1-12(2)14-8-4-5-9-15(14)22-13(3)20-17(21-22)18(25)19-11-7-6-10-16(23)24/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyOMCKELBXDLPBKQ-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.68
Rot. Bonds8

About 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid

5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid (PubChem CID 119234576) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
PubChem CID119234576
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
SMILESCc1nc(C(=O)NCCCCC(=O)O)nn1-c1ccccc1C(C)C
InChIInChI=1S/C18H24N4O3/c1-12(2)14-8-4-5-9-15(14)22-13(3)20-17(21-22)18(25)19-11-7-6-10-16(23)24/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyOMCKELBXDLPBKQ-UHFFFAOYSA-N
XLogP2.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.68
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-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119171359
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119172044
2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698090
2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119194888
5-methyl-1-(2-methylphenyl)-N-(3-phenylpropyl)-1,2,4-triazole-3-carboxamide
CID 42692615
N-(1-aminopropan-2-yl)-N,5-dimethyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 119582229
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
N-[1-(methoxymethyl)cyclobutyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 138998144
N-[(1S)-1-cyclopropylethyl]-N,5-dimethyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 94821507
2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548589
6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119219825

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid (CID 119234576) is 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid is Cc1nc(C(=O)NCCCCC(=O)O)nn1-c1ccccc1C(C)C.
What is the InChIKey of 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is OMCKELBXDLPBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12(2)14-8-4-5-9-15(14)22-13(3)20-17(21-22)18(25)19-11-7-6-10-16(23)24/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,19,25)(H,23,24).
What are the key properties of 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid?
5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 344.42 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119234576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).