4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid

C16H20N4O3 — CID 119252775

IUPAC4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1cccc(-n2cncn2)c1)C(=O)O
InChIInChI=1S/C16H20N4O3/c1-11(2)6-13(16(22)23)8-18-15(21)12-4-3-5-14(7-12)20-10-17-9-19-20/h3-5,7,9-11,13H,6,8H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyPCXBQPGMXHOLCF-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.74
Rot. Bonds7

About 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid

4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid (PubChem CID 119252775) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid
PubChem CID119252775
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1cccc(-n2cncn2)c1)C(=O)O
InChIInChI=1S/C16H20N4O3/c1-11(2)6-13(16(22)23)8-18-15(21)12-4-3-5-14(7-12)20-10-17-9-19-20/h3-5,7,9-11,13H,6,8H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyPCXBQPGMXHOLCF-UHFFFAOYSA-N
XLogP1.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 111485159
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119630093
N-(2-ethyl-2-hydroxybutyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 111483214
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 97324634
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119608584
3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 120813520
N-[(2R)-1-(3-fluorophenoxy)propan-2-yl]-3-(1,2,4-triazol-1-yl)benzamide
CID 95354401
(2S)-4-methyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 119361740
N-(1-amino-2-methylpropan-2-yl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119524675
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(1,2,4-triazol-1-yl)benzamide
CID 95770009
N-[(1-methylsulfonylcyclobutyl)methyl]-3-(1,2,4-triazol-1-yl)benzamide
CID 100628732

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid (CID 119252775) is 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid is CC(C)CC(CNC(=O)c1cccc(-n2cncn2)c1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid?
The InChIKey is PCXBQPGMXHOLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11(2)6-13(16(22)23)8-18-15(21)12-4-3-5-14(7-12)20-10-17-9-19-20/h3-5,7,9-11,13H,6,8H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid?
4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 119252775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).