2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol

C14H7Cl2N5O5 — CID 135987667

IUPAC2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7Cl2N5O5/c15-9-2-1-6(3-10(9)16)13-17-14(19-18-13)8-4-7(20(23)24)5-11(12(8)22)21(25)26/h1-5,22H,(H,17,18,19)
InChIKeyXRQAMQGBTZBNHX-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.97
Rot. Bonds4

About 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol

2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol (PubChem CID 135987667) has the molecular formula C14H7Cl2N5O5 and a molecular weight of 396.15 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol
PubChem CID135987667
Molecular FormulaC14H7Cl2N5O5
Molecular Weight396.15 g/mol
Exact Mass394.98
IUPAC Name2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7Cl2N5O5/c15-9-2-1-6(3-10(9)16)13-17-14(19-18-13)8-4-7(20(23)24)5-11(12(8)22)21(25)26/h1-5,22H,(H,17,18,19)
InChIKeyXRQAMQGBTZBNHX-UHFFFAOYSA-N
XLogP3.97
TPSA148.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol (CID 135987667) is 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol is O=[N+]([O-])c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol?
The InChIKey is XRQAMQGBTZBNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N5O5/c15-9-2-1-6(3-10(9)16)13-17-14(19-18-13)8-4-7(20(23)24)5-11(12(8)22)21(25)26/h1-5,22H,(H,17,18,19).
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol?
2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol has a molecular weight of 396.15 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol is sourced from PubChem (CID 135987667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).