2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol

C14H8Cl2N4O3 — CID 135987649

IUPAC2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1
InChIInChI=1S/C14H8Cl2N4O3/c15-8-5-10(12(21)11(16)6-8)14-17-13(18-19-14)7-1-3-9(4-2-7)20(22)23/h1-6,21H,(H,17,18,19)
InChIKeyLHTRROGMCFADRK-UHFFFAOYSA-N
MW351.15 g/mol
LogP4.06
Rot. Bonds3

About 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol

2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135987649) has the molecular formula C14H8Cl2N4O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135987649
Molecular FormulaC14H8Cl2N4O3
Molecular Weight351.15 g/mol
Exact Mass350.00
IUPAC Name2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1
InChIInChI=1S/C14H8Cl2N4O3/c15-8-5-10(12(21)11(16)6-8)14-17-13(18-19-14)7-1-3-9(4-2-7)20(22)23/h1-6,21H,(H,17,18,19)
InChIKeyLHTRROGMCFADRK-UHFFFAOYSA-N
XLogP4.06
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol (CID 135987649) is 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol is O=[N+]([O-])c1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1.
What is the InChIKey of 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is LHTRROGMCFADRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4O3/c15-8-5-10(12(21)11(16)6-8)14-17-13(18-19-14)7-1-3-9(4-2-7)20(22)23/h1-6,21H,(H,17,18,19).
What are the key properties of 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol?
2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 351.15 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135987649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).