2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid

C15H16N4O5 — CID 135367151

IUPAC2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
SMILESO=C(O)CCCC(NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)O
InChIInChI=1S/C15H16N4O5/c20-13(21)3-1-2-12(15(23)24)17-14(22)10-4-6-11(7-5-10)19-9-8-16-18-19/h4-9,12H,1-3H2,(H,17,22)(H,20,21)(H,23,24)
InChIKeyPCGMFAWPUFXRLU-UHFFFAOYSA-N
MW332.32 g/mol
LogP0.71
Rot. Bonds8

About 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid

2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid (PubChem CID 135367151) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
PubChem CID135367151
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
SMILESO=C(O)CCCC(NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)O
InChIInChI=1S/C15H16N4O5/c20-13(21)3-1-2-12(15(23)24)17-14(22)10-4-6-11(7-5-10)19-9-8-16-18-19/h4-9,12H,1-3H2,(H,17,22)(H,20,21)(H,23,24)
InChIKeyPCGMFAWPUFXRLU-UHFFFAOYSA-N
XLogP0.71
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
CID 135367028
(2S)-4-hydroxy-2-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid
CID 107821874
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693
(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid
CID 107831559
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2R)-2-[(2-methylpyridine-4-carbonyl)amino]hexanedioic acid
CID 107831282
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488598
N-[(1R)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide
CID 97080915
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
CID 158410169
CID 158410169
(2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
CID 159259547
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid?
The IUPAC name of 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid (CID 135367151) is 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid.
What is the SMILES notation for 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid?
The canonical SMILES for 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid is O=C(O)CCCC(NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid?
The InChIKey is PCGMFAWPUFXRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c20-13(21)3-1-2-12(15(23)24)17-14(22)10-4-6-11(7-5-10)19-9-8-16-18-19/h4-9,12H,1-3H2,(H,17,22)(H,20,21)(H,23,24).
What are the key properties of 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid?
2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid has a molecular weight of 332.32 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid is sourced from PubChem (CID 135367151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).