3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid

C12H10N4O3 — CID 78979322

IUPAC3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C12H10N4O3/c17-11(18)6-3-8-1-4-9(5-2-8)14-12(19)10-7-13-16-15-10/h1-7H,(H,14,19)(H,17,18)(H,13,15,16)
InChIKeyBYBSDMIPPPOYRG-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.15
Rot. Bonds4

About 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid

3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 78979322) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID78979322
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C12H10N4O3/c17-11(18)6-3-8-1-4-9(5-2-8)14-12(19)10-7-13-16-15-10/h1-7H,(H,14,19)(H,17,18)(H,13,15,16)
InChIKeyBYBSDMIPPPOYRG-UHFFFAOYSA-N
XLogP1.15
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(carbamoylamino)phenyl]-2H-triazole-4-carboxamide
CID 47338316
N-[4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 110475487
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 66965268
N-[4-(methylsulfamoyl)phenyl]-2H-triazole-4-carboxamide
CID 78969284
(E)-3-[4-(1H-indazole-7-carbonylamino)phenyl]prop-2-enoic acid
CID 84583335
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411611
N-(3-chloro-4-methylphenyl)-2H-triazole-4-carboxamide
CID 110475458
N-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxamide
CID 47338086
N-[4-(tetrazol-1-yl)phenyl]-2H-triazole-4-carboxamide
CID 112733239
N-(4-acetamido-3-chlorophenyl)-2H-triazole-4-carboxamide
CID 112729777
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid (CID 78979322) is 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)c2cn[nH]n2)cc1.
What is the InChIKey of 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is BYBSDMIPPPOYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-11(18)6-3-8-1-4-9(5-2-8)14-12(19)10-7-13-16-15-10/h1-7H,(H,14,19)(H,17,18)(H,13,15,16).
What are the key properties of 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid?
3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 258.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 78979322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).