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

C17H15Cl2N3O — CID 135987650

IUPAC2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCC(C)c1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1
InChIInChI=1S/C17H15Cl2N3O/c1-9(2)10-3-5-11(6-4-10)16-20-17(22-21-16)13-7-12(18)8-14(19)15(13)23/h3-9,23H,1-2H3,(H,20,21,22)
InChIKeyFHTRODXTHPNDGP-UHFFFAOYSA-N
MW348.23 g/mol
LogP5.27
Rot. Bonds3

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

2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135987650) has the molecular formula C17H15Cl2N3O and a molecular weight of 348.23 g/mol. Its IUPAC name is 2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135987650
Molecular FormulaC17H15Cl2N3O
Molecular Weight348.23 g/mol
Exact Mass347.06
IUPAC Name2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCC(C)c1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1
InChIInChI=1S/C17H15Cl2N3O/c1-9(2)10-3-5-11(6-4-10)16-20-17(22-21-16)13-7-12(18)8-14(19)15(13)23/h3-9,23H,1-2H3,(H,20,21,22)
InChIKeyFHTRODXTHPNDGP-UHFFFAOYSA-N
XLogP5.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.27
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-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol (CID 135987650) is 2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol is CC(C)c1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1.
What is the InChIKey of 2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is FHTRODXTHPNDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O/c1-9(2)10-3-5-11(6-4-10)16-20-17(22-21-16)13-7-12(18)8-14(19)15(13)23/h3-9,23H,1-2H3,(H,20,21,22).
What are the key properties of 2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol?
2,4-dichloro-6-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 348.23 g/mol, XLogP of 5.27, 3 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-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135987650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).