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

C14H7Cl4N3O — CID 135987646

IUPAC2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1c(Cl)cc(Cl)cc1-c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H7Cl4N3O/c15-7-4-8(12(22)11(18)5-7)14-19-13(20-21-14)6-1-2-9(16)10(17)3-6/h1-5,22H,(H,19,20,21)
InChIKeyRCCGJEWZJGAFAX-UHFFFAOYSA-N
MW375.04 g/mol
LogP5.46
Rot. Bonds2

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

2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135987646) has the molecular formula C14H7Cl4N3O and a molecular weight of 375.04 g/mol. Its IUPAC name is 2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135987646
Molecular FormulaC14H7Cl4N3O
Molecular Weight375.04 g/mol
Exact Mass372.93
IUPAC Name2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1c(Cl)cc(Cl)cc1-c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H7Cl4N3O/c15-7-4-8(12(22)11(18)5-7)14-19-13(20-21-14)6-1-2-9(16)10(17)3-6/h1-5,22H,(H,19,20,21)
InChIKeyRCCGJEWZJGAFAX-UHFFFAOYSA-N
XLogP5.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.04
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol (CID 135987646) is 2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol is Oc1c(Cl)cc(Cl)cc1-c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1.
What is the InChIKey of 2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is RCCGJEWZJGAFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl4N3O/c15-7-4-8(12(22)11(18)5-7)14-19-13(20-21-14)6-1-2-9(16)10(17)3-6/h1-5,22H,(H,19,20,21).
What are the key properties of 2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol?
2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 375.04 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135987646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).