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

C16H13Cl2N3O — CID 135987639

IUPAC2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCc1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1C
InChIInChI=1S/C16H13Cl2N3O/c1-8-3-4-10(5-9(8)2)15-19-16(21-20-15)12-6-11(17)7-13(18)14(12)22/h3-7,22H,1-2H3,(H,19,20,21)
InChIKeyBGTWSFGAIHXHFU-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.77
Rot. Bonds2

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

2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135987639) has the molecular formula C16H13Cl2N3O and a molecular weight of 334.21 g/mol. Its IUPAC name is 2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135987639
Molecular FormulaC16H13Cl2N3O
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCc1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1C
InChIInChI=1S/C16H13Cl2N3O/c1-8-3-4-10(5-9(8)2)15-19-16(21-20-15)12-6-11(17)7-13(18)14(12)22/h3-7,22H,1-2H3,(H,19,20,21)
InChIKeyBGTWSFGAIHXHFU-UHFFFAOYSA-N
XLogP4.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenol
CID 135449099
4-chloro-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 155527131
4-chloro-2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol
CID 155554294
2-{3-[(E)-2-(2-chlorophenyl)ethenyl]-1H-1,2,4-triazol-5-yl}phenol
CID 5293994
2,4-dichloro-6-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135433948
2,4-dichloro-6-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135492508
2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135987640
2,4-dichloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135987646
2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135987647
2-chloro-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135987648
2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135987650
2,4-dichloro-6-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135987652

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol (CID 135987639) is 2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol is Cc1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1C.
What is the InChIKey of 2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is BGTWSFGAIHXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O/c1-8-3-4-10(5-9(8)2)15-19-16(21-20-15)12-6-11(17)7-13(18)14(12)22/h3-7,22H,1-2H3,(H,19,20,21).
What are the key properties of 2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol?
2,4-dichloro-6-[3-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 334.21 g/mol, XLogP of 4.77, 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-dimethylphenyl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135987639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).