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

C14H8Cl3N3O — CID 135987654

IUPAC4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(Cl)cc1-c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H8Cl3N3O/c15-8-2-4-12(21)9(6-8)14-18-13(19-20-14)7-1-3-10(16)11(17)5-7/h1-6,21H,(H,18,19,20)
InChIKeyXOXJCBKCQFJVLA-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.80
Rot. Bonds2

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

4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135987654) has the molecular formula C14H8Cl3N3O and a molecular weight of 340.60 g/mol. Its IUPAC name is 4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135987654
Molecular FormulaC14H8Cl3N3O
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(Cl)cc1-c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H8Cl3N3O/c15-8-2-4-12(21)9(6-8)14-18-13(19-20-14)7-1-3-10(16)11(17)5-7/h1-6,21H,(H,18,19,20)
InChIKeyXOXJCBKCQFJVLA-UHFFFAOYSA-N
XLogP4.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol (CID 135987654) is 4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol is Oc1ccc(Cl)cc1-c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1.
What is the InChIKey of 4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is XOXJCBKCQFJVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N3O/c15-8-2-4-12(21)9(6-8)14-18-13(19-20-14)7-1-3-10(16)11(17)5-7/h1-6,21H,(H,18,19,20).
What are the key properties of 4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 340.60 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135987654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).