3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid

C14H14N4O3 — CID 76907460

IUPAC3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)Cn1cncn1
InChIInChI=1S/C14H14N4O3/c1-10-6-11(3-5-14(20)21)2-4-12(10)17-13(19)7-18-9-15-8-16-18/h2-6,8-9H,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyHGSJXMRWEHWVEW-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.32
Rot. Bonds5

About 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid

3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid (PubChem CID 76907460) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid
PubChem CID76907460
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)Cn1cncn1
InChIInChI=1S/C14H14N4O3/c1-10-6-11(3-5-14(20)21)2-4-12(10)17-13(19)7-18-9-15-8-16-18/h2-6,8-9H,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyHGSJXMRWEHWVEW-UHFFFAOYSA-N
XLogP1.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 60803537
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
5-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
CID 61405729
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655
N-(5-acetamido-2-fluorophenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 146122005
N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 106491136
3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 77057780
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 76907432

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid (CID 76907460) is 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1NC(=O)Cn1cncn1.
What is the InChIKey of 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is HGSJXMRWEHWVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-10-6-11(3-5-14(20)21)2-4-12(10)17-13(19)7-18-9-15-8-16-18/h2-6,8-9H,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid?
3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).