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

C14H8Cl3N3O — CID 135987648

IUPAC2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1c(Cl)cccc1-c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H8Cl3N3O/c15-9-5-4-7(6-11(9)17)13-18-14(20-19-13)8-2-1-3-10(16)12(8)21/h1-6,21H,(H,18,19,20)
InChIKeyDDXRNMXVXWNMAH-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.80
Rot. Bonds2

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

2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135987648) has the molecular formula C14H8Cl3N3O and a molecular weight of 340.60 g/mol. Its IUPAC name is 2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135987648
Molecular FormulaC14H8Cl3N3O
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1c(Cl)cccc1-c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H8Cl3N3O/c15-9-5-4-7(6-11(9)17)13-18-14(20-19-13)8-2-1-3-10(16)12(8)21/h1-6,21H,(H,18,19,20)
InChIKeyDDXRNMXVXWNMAH-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 2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol (CID 135987648) is 2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol is Oc1c(Cl)cccc1-c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1.
What is the InChIKey of 2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is DDXRNMXVXWNMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N3O/c15-9-5-4-7(6-11(9)17)13-18-14(20-19-13)8-2-1-3-10(16)12(8)21/h1-6,21H,(H,18,19,20).
What are the key properties of 2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
2-chloro-6-[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 2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135987648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).