3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid

C16H12N4O3 — CID 66965268

IUPAC3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)c2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C16H12N4O3/c21-15(22)8-3-10-1-5-12(6-2-10)17-16(23)11-4-7-13-14(9-11)19-20-18-13/h1-9H,(H,17,23)(H,21,22)(H,18,19,20)
InChIKeySOAIJMICLQPVQC-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.31
Rot. Bonds4

About 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid

3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 66965268) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID66965268
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)c2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C16H12N4O3/c21-15(22)8-3-10-1-5-12(6-2-10)17-16(23)11-4-7-13-14(9-11)19-20-18-13/h1-9H,(H,17,23)(H,21,22)(H,18,19,20)
InChIKeySOAIJMICLQPVQC-UHFFFAOYSA-N
XLogP2.31
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.31
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

(E)-3-[4-[(3-hydroxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 43654538
N-[4-(trifluoromethyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 29406369
N-(4-propan-2-ylphenyl)-2H-benzotriazole-5-carboxamide
CID 27162728
(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411616
N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide
CID 17460824
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411611
N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide
CID 110468853
N-(3,5-dimethylphenyl)-2H-benzotriazole-5-carboxamide
CID 17477354
3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid
CID 78979322
(E)-N-(2H-benzotriazol-5-yl)-3-phenylprop-2-enamide
CID 22614183
N-(2,3-dihydro-1H-inden-5-yl)-2H-benzotriazole-5-carboxamide
CID 36542028
N-[4-(2,2,2-trifluoroethoxy)phenyl]-2H-benzotriazole-5-carboxamide
CID 17468094

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid (CID 66965268) is 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)c2ccc3n[nH]nc3c2)cc1.
What is the InChIKey of 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is SOAIJMICLQPVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-15(22)8-3-10-1-5-12(6-2-10)17-16(23)11-4-7-13-14(9-11)19-20-18-13/h1-9H,(H,17,23)(H,21,22)(H,18,19,20).
What are the key properties of 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid?
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 308.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 66965268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).