7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid

C18H24N4O3 — CID 119227588

IUPAC7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
SMILESCc1ccc(-n2nnc(C(=O)NCCCCCCC(=O)O)c2C)cc1
InChIInChI=1S/C18H24N4O3/c1-13-8-10-15(11-9-13)22-14(2)17(20-21-22)18(25)19-12-6-4-3-5-7-16(23)24/h8-11H,3-7,12H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyTTWXWFPRTCGLMT-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.65
Rot. Bonds9

About 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid

7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid (PubChem CID 119227588) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
PubChem CID119227588
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
SMILESCc1ccc(-n2nnc(C(=O)NCCCCCCC(=O)O)c2C)cc1
InChIInChI=1S/C18H24N4O3/c1-13-8-10-15(11-9-13)22-14(2)17(20-21-22)18(25)19-12-6-4-3-5-7-16(23)24/h8-11H,3-7,12H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyTTWXWFPRTCGLMT-UHFFFAOYSA-N
XLogP2.65
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.65
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

N-[2-(3-chlorophenyl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874855
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide
CID 86952801
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
5-methyl-N-[2-(methylamino)propyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 120829414
4-methyl-2-[[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253620
N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 27234925
N-(4-hydroxy-2-methylpentyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 111448019
7-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]heptanoic acid
CID 75405746
2-[1-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]cyclobutyl]acetic acid
CID 119218035
3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119170359
N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 51134153

Frequently Asked Questions

What is the IUPAC name of 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid (CID 119227588) is 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid is Cc1ccc(-n2nnc(C(=O)NCCCCCCC(=O)O)c2C)cc1.
What is the InChIKey of 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid?
The InChIKey is TTWXWFPRTCGLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-8-10-15(11-9-13)22-14(2)17(20-21-22)18(25)19-12-6-4-3-5-7-16(23)24/h8-11H,3-7,12H2,1-2H3,(H,19,25)(H,23,24).
What are the key properties of 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid?
7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid has a molecular weight of 344.42 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 119227588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).