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

C14H8Cl2N4O3 — CID 155525297

IUPAC4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3cc(Cl)ccc3O)n[nH]2)c(Cl)c1
InChIInChI=1S/C14H8Cl2N4O3/c15-7-1-4-12(21)10(5-7)14-17-13(18-19-14)9-3-2-8(20(22)23)6-11(9)16/h1-6,21H,(H,17,18,19)
InChIKeySNLSZFKJTKOVNU-UHFFFAOYSA-N
MW351.15 g/mol
LogP4.06
Rot. Bonds3

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

4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 155525297) has the molecular formula C14H8Cl2N4O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol
PubChem CID155525297
Molecular FormulaC14H8Cl2N4O3
Molecular Weight351.15 g/mol
Exact Mass350.00
IUPAC Name4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3cc(Cl)ccc3O)n[nH]2)c(Cl)c1
InChIInChI=1S/C14H8Cl2N4O3/c15-7-1-4-12(21)10(5-7)14-17-13(18-19-14)9-3-2-8(20(22)23)6-11(9)16/h1-6,21H,(H,17,18,19)
InChIKeySNLSZFKJTKOVNU-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 4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol (CID 155525297) is 4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol is O=[N+]([O-])c1ccc(-c2nc(-c3cc(Cl)ccc3O)n[nH]2)c(Cl)c1.
What is the InChIKey of 4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is SNLSZFKJTKOVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4O3/c15-7-1-4-12(21)10(5-7)14-17-13(18-19-14)9-3-2-8(20(22)23)6-11(9)16/h1-6,21H,(H,17,18,19).
What are the key properties of 4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol?
4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-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 4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 155525297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).