4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid

C16H20N4O3 — CID 119188574

IUPAC4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid
SMILESCc1ccc(-n2cc(C(=O)NC(CC(C)C)C(=O)O)nn2)cc1
InChIInChI=1S/C16H20N4O3/c1-10(2)8-13(16(22)23)17-15(21)14-9-20(19-18-14)12-6-4-11(3)5-7-12/h4-7,9-10,13H,8H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyYALKICDANWWHLF-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.80
Rot. Bonds6

About 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid

4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid (PubChem CID 119188574) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid
PubChem CID119188574
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid
SMILESCc1ccc(-n2cc(C(=O)NC(CC(C)C)C(=O)O)nn2)cc1
InChIInChI=1S/C16H20N4O3/c1-10(2)8-13(16(22)23)17-15(21)14-9-20(19-18-14)12-6-4-11(3)5-7-12/h4-7,9-10,13H,8H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyYALKICDANWWHLF-UHFFFAOYSA-N
XLogP1.80
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578
(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97233528
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119360980
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
1-(4-methylphenyl)triazole-4-carbonyl chloride
CID 71320958
(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119361697
1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
CID 20973744
N-(3-aminopropyl)-1-(4-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119405590
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
1-(4-propan-2-ylphenyl)triazole-4-carbohydrazide
CID 112708395

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid (CID 119188574) is 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid is Cc1ccc(-n2cc(C(=O)NC(CC(C)C)C(=O)O)nn2)cc1.
What is the InChIKey of 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is YALKICDANWWHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10(2)8-13(16(22)23)17-15(21)14-9-20(19-18-14)12-6-4-11(3)5-7-12/h4-7,9-10,13H,8H2,1-3H3,(H,17,21)(H,22,23).
What are the key properties of 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid?
4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119188574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).