(E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid

C17H20N4O3 — CID 120693785

IUPAC(E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1nnn(-c2cccc(C)c2)c1C)C(=O)O
InChIInChI=1S/C17H20N4O3/c1-4-5-9-14(17(23)24)18-16(22)15-12(3)21(20-19-15)13-8-6-7-11(2)10-13/h4-8,10,14H,9H2,1-3H3,(H,18,22)(H,23,24)/b5-4+
InChIKeyHFIPBSQLDFXUFX-SNAWJCMRSA-N
MW328.37 g/mol
LogP2.03
Rot. Bonds6

About (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid

(E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid (PubChem CID 120693785) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid
PubChem CID120693785
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1nnn(-c2cccc(C)c2)c1C)C(=O)O
InChIInChI=1S/C17H20N4O3/c1-4-5-9-14(17(23)24)18-16(22)15-12(3)21(20-19-15)13-8-6-7-11(2)10-13/h4-8,10,14H,9H2,1-3H3,(H,18,22)(H,23,24)/b5-4+
InChIKeyHFIPBSQLDFXUFX-SNAWJCMRSA-N
XLogP2.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119368322
5-methyl-1-(3-methylphenyl)-N'-[2-(2-phenylphenoxy)acetyl]triazole-4-carbohydrazide
CID 60520886
5-methyl-N-[1-(1-methylindol-3-yl)butan-2-yl]-1-(3-methylphenyl)triazole-4-carboxamide
CID 166371118
5-methyl-1-(3-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)triazole-4-carboxamide
CID 55881868
2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid
CID 108785089
1-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539004
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55885772
(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
(E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid
CID 120693470
5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide
CID 86952801
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119188117
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55887228

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid (CID 120693785) is (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1nnn(-c2cccc(C)c2)c1C)C(=O)O.
What is the InChIKey of (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid?
The InChIKey is HFIPBSQLDFXUFX-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-5-9-14(17(23)24)18-16(22)15-12(3)21(20-19-15)13-8-6-7-11(2)10-13/h4-8,10,14H,9H2,1-3H3,(H,18,22)(H,23,24)/b5-4+.
What are the key properties of (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).