5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid

C16H20N4O3 — CID 122193638

IUPAC5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C16H20N4O3/c21-15(17-10-13-6-2-1-3-7-13)12-20-11-14(18-19-20)8-4-5-9-16(22)23/h1-3,6-7,11H,4-5,8-10,12H2,(H,17,21)(H,22,23)
InChIKeyDQXNAJKGKNBTFV-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.39
Rot. Bonds9

About 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid

5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid (PubChem CID 122193638) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
PubChem CID122193638
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C16H20N4O3/c21-15(17-10-13-6-2-1-3-7-13)12-20-11-14(18-19-20)8-4-5-9-16(22)23/h1-3,6-7,11H,4-5,8-10,12H2,(H,17,21)(H,22,23)
InChIKeyDQXNAJKGKNBTFV-UHFFFAOYSA-N
XLogP1.39
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.39
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

(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
CID 71528757
(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 49783020
5-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]-N-hydroxypentanamide
CID 60150860
N-hydroxy-5-[1-[(4-methylphenyl)methyl]triazol-4-yl]pentanamide
CID 71625576
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-hydroxypentanamide
CID 71625688
(10S,13S,16S,19R)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
CID 89570499
2-[(9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid
CID 89570664
8-(Phenyl)triazolyloctahydroxamic acid
CID 25068424
9-(Phenyl)triazolylnonahydroxamic acid
CID 46229700
[(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
CID 122180396
5-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]-N-hydroxypentanamide
CID 60151000
5-[1-[(2-fluorophenyl)methyl]triazol-4-yl]-N-hydroxypentanamide
CID 60151141

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid (CID 122193638) is 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(CC(=O)NCc2ccccc2)nn1.
What is the InChIKey of 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid?
The InChIKey is DQXNAJKGKNBTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-15(17-10-13-6-2-1-3-7-13)12-20-11-14(18-19-20)8-4-5-9-16(22)23/h1-3,6-7,11H,4-5,8-10,12H2,(H,17,21)(H,22,23).
What are the key properties of 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid?
5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 122193638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).