2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol

C23H17Cl2N3O2 — CID 143883617

IUPAC2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol
SMILESCc1ccc(C(O)(c2ccccc2)c2ncc(-c3cc(Cl)c(O)c(Cl)c3)nn2)cc1
InChIInChI=1S/C23H17Cl2N3O2/c1-14-7-9-17(10-8-14)23(30,16-5-3-2-4-6-16)22-26-13-20(27-28-22)15-11-18(24)21(29)19(25)12-15/h2-13,29-30H,1H3
InChIKeyIDYOZKYYLSGSLC-UHFFFAOYSA-N
MW438.31 g/mol
LogP5.14
Rot. Bonds4

About 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol

2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol (PubChem CID 143883617) has the molecular formula C23H17Cl2N3O2 and a molecular weight of 438.31 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol
PubChem CID143883617
Molecular FormulaC23H17Cl2N3O2
Molecular Weight438.31 g/mol
Exact Mass437.07
IUPAC Name2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol
SMILESCc1ccc(C(O)(c2ccccc2)c2ncc(-c3cc(Cl)c(O)c(Cl)c3)nn2)cc1
InChIInChI=1S/C23H17Cl2N3O2/c1-14-7-9-17(10-8-14)23(30,16-5-3-2-4-6-16)22-26-13-20(27-28-22)15-11-18(24)21(29)19(25)12-15/h2-13,29-30H,1H3
InChIKeyIDYOZKYYLSGSLC-UHFFFAOYSA-N
XLogP5.14
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol (CID 143883617) is 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol is Cc1ccc(C(O)(c2ccccc2)c2ncc(-c3cc(Cl)c(O)c(Cl)c3)nn2)cc1.
What is the InChIKey of 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol?
The InChIKey is IDYOZKYYLSGSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2/c1-14-7-9-17(10-8-14)23(30,16-5-3-2-4-6-16)22-26-13-20(27-28-22)15-11-18(24)21(29)19(25)12-15/h2-13,29-30H,1H3.
What are the key properties of 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol?
2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol has a molecular weight of 438.31 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-[hydroxy-(4-methylphenyl)-phenylmethyl]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 143883617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).