1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole

C17H15F2N3O — CID 72940634

IUPAC1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole
SMILESFc1cccc(F)c1Cn1cc(COCc2ccccc2)nn1
InChIInChI=1S/C17H15F2N3O/c18-16-7-4-8-17(19)15(16)10-22-9-14(20-21-22)12-23-11-13-5-2-1-3-6-13/h1-9H,10-12H2
InChIKeyZQUCJQWPYBFJNZ-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.32
Rot. Bonds6

About 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole

1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole (PubChem CID 72940634) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole
PubChem CID72940634
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole
SMILESFc1cccc(F)c1Cn1cc(COCc2ccccc2)nn1
InChIInChI=1S/C17H15F2N3O/c18-16-7-4-8-17(19)15(16)10-22-9-14(20-21-22)12-23-11-13-5-2-1-3-6-13/h1-9H,10-12H2
InChIKeyZQUCJQWPYBFJNZ-UHFFFAOYSA-N
XLogP3.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole (CID 72940634) is 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole is Fc1cccc(F)c1Cn1cc(COCc2ccccc2)nn1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole?
The InChIKey is ZQUCJQWPYBFJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O/c18-16-7-4-8-17(19)15(16)10-22-9-14(20-21-22)12-23-11-13-5-2-1-3-6-13/h1-9H,10-12H2.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole?
1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole has a molecular weight of 315.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-4-(phenylmethoxymethyl)triazole is sourced from PubChem (CID 72940634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).