2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid

C24H18N4O4 — CID 175063620

IUPAC2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(/C(=C\c1ccccc1)n1cncn1)c1ccccc1
InChIInChI=1S/C24H18N4O4/c29-24(30)19-12-7-13-20(28(31)32)23(19)22(18-10-5-2-6-11-18)21(27-16-25-15-26-27)14-17-8-3-1-4-9-17/h1-16,22H,(H,29,30)/b21-14+
InChIKeyPJZJNFJXWHIBSO-KGENOOAVSA-N
MW426.43 g/mol
LogP4.71
Rot. Bonds7

About 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid

2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid (PubChem CID 175063620) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid
PubChem CID175063620
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Name2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(/C(=C\c1ccccc1)n1cncn1)c1ccccc1
InChIInChI=1S/C24H18N4O4/c29-24(30)19-12-7-13-20(28(31)32)23(19)22(18-10-5-2-6-11-18)21(27-16-25-15-26-27)14-17-8-3-1-4-9-17/h1-16,22H,(H,29,30)/b21-14+
InChIKeyPJZJNFJXWHIBSO-KGENOOAVSA-N
XLogP4.71
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzene;2-nitrobenzoic acid
CID 19891435
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CID 11626127
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sodium;hydride;2-nitrobenzoic acid
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5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 3114842
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4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 2817394
(E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 6198154
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
(2-nitrophenyl) 2,2-diphenylacetate
CID 3339760
phenyl 2-(2-nitrophenyl)-2-phenylacetate
CID 23292464
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid
CID 171875006

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid (CID 175063620) is 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C(/C(=C\c1ccccc1)n1cncn1)c1ccccc1.
What is the InChIKey of 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid?
The InChIKey is PJZJNFJXWHIBSO-KGENOOAVSA-N. The full InChI is InChI=1S/C24H18N4O4/c29-24(30)19-12-7-13-20(28(31)32)23(19)22(18-10-5-2-6-11-18)21(27-16-25-15-26-27)14-17-8-3-1-4-9-17/h1-16,22H,(H,29,30)/b21-14+.
What are the key properties of 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid?
2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid has a molecular weight of 426.43 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-3-nitrobenzoic acid is sourced from PubChem (CID 175063620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).