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

C15H12ClN3O2 — CID 135400975

IUPAC4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCOc1ccc(-c2n[nH]c(-c3cc(Cl)ccc3O)n2)cc1
InChIInChI=1S/C15H12ClN3O2/c1-21-11-5-2-9(3-6-11)14-17-15(19-18-14)12-8-10(16)4-7-13(12)20/h2-8,20H,1H3,(H,17,18,19)
InChIKeyRVKFPHVVEBIQLI-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.51
Rot. Bonds3

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

4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135400975) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135400975
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCOc1ccc(-c2n[nH]c(-c3cc(Cl)ccc3O)n2)cc1
InChIInChI=1S/C15H12ClN3O2/c1-21-11-5-2-9(3-6-11)14-17-15(19-18-14)12-8-10(16)4-7-13(12)20/h2-8,20H,1H3,(H,17,18,19)
InChIKeyRVKFPHVVEBIQLI-UHFFFAOYSA-N
XLogP3.51
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-{3-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazol-5-yl}phenol
CID 2952342
5-(3,4-Dichloro-phenyl)-3-(3-methoxy-phenyl)-1H-[1,2,4]triazole
CID 44380120
2-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-2H-[1,2,4]triazol-3-yl}-phenol
CID 135498001
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
s-Triazole, 3-(4-chloro-o-tolyl)-5-(m-methoxyphenyl)-
CID 173408
3-(5-Chloro-o-tolyl)-5-(m-methoxyphenyl)-s-triazole
CID 174443
2-{3-[(E)-2-(2-chlorophenyl)ethenyl]-1H-1,2,4-triazol-5-yl}phenol
CID 5293994
5-[(4-chlorophenoxy)methyl]-3-phenyl-1H-1,2,4-triazole
CID 60650933
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol (CID 135400975) is 4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol is COc1ccc(-c2n[nH]c(-c3cc(Cl)ccc3O)n2)cc1.
What is the InChIKey of 4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is RVKFPHVVEBIQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-21-11-5-2-9(3-6-11)14-17-15(19-18-14)12-8-10(16)4-7-13(12)20/h2-8,20H,1H3,(H,17,18,19).
What are the key properties of 4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol?
4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 301.73 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135400975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).