[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol

C10H6Cl2F3N3O — CID 146425100

IUPAC[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIInChI=1S/C10H6Cl2F3N3O/c11-6-1-2-7(9(12)8(6)10(13,14)15)18-3-5(4-19)16-17-18/h1-3,19H,4H2
InChIKeyKVIREHNULVZQCY-UHFFFAOYSA-N
MW312.08 g/mol
LogP3.09
Rot. Bonds2

About [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol

[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol (PubChem CID 146425100) has the molecular formula C10H6Cl2F3N3O and a molecular weight of 312.08 g/mol. Its IUPAC name is [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
PubChem CID146425100
Molecular FormulaC10H6Cl2F3N3O
Molecular Weight312.08 g/mol
Exact Mass310.98
IUPAC Name[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIInChI=1S/C10H6Cl2F3N3O/c11-6-1-2-7(9(12)8(6)10(13,14)15)18-3-5(4-19)16-17-18/h1-3,19H,4H2
InChIKeyKVIREHNULVZQCY-UHFFFAOYSA-N
XLogP3.09
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The IUPAC name of [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol (CID 146425100) is [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol is OCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1.
What is the InChIKey of [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The InChIKey is KVIREHNULVZQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3N3O/c11-6-1-2-7(9(12)8(6)10(13,14)15)18-3-5(4-19)16-17-18/h1-3,19H,4H2.
What are the key properties of [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol has a molecular weight of 312.08 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 146425100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).