5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine

C15H12F2N4O — CID 170147375

IUPAC5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1-c1cccc(COc2ccc(F)cc2F)c1
InChIInChI=1S/C15H12F2N4O/c16-11-4-5-13(12(17)7-11)22-8-9-2-1-3-10(6-9)14-15(18)20-21-19-14/h1-7H,8H2,(H3,18,19,20,21)
InChIKeyLDHGVJBSQUSCHF-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.91
Rot. Bonds4

About 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine

5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine (PubChem CID 170147375) has the molecular formula C15H12F2N4O and a molecular weight of 302.28 g/mol. Its IUPAC name is 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine
PubChem CID170147375
Molecular FormulaC15H12F2N4O
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1-c1cccc(COc2ccc(F)cc2F)c1
InChIInChI=1S/C15H12F2N4O/c16-11-4-5-13(12(17)7-11)22-8-9-2-1-3-10(6-9)14-15(18)20-21-19-14/h1-7H,8H2,(H3,18,19,20,21)
InChIKeyLDHGVJBSQUSCHF-UHFFFAOYSA-N
XLogP2.91
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine?
The IUPAC name of 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine (CID 170147375) is 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine?
The canonical SMILES for 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine is Nc1n[nH]nc1-c1cccc(COc2ccc(F)cc2F)c1.
What is the InChIKey of 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine?
The InChIKey is LDHGVJBSQUSCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O/c16-11-4-5-13(12(17)7-11)22-8-9-2-1-3-10(6-9)14-15(18)20-21-19-14/h1-7H,8H2,(H3,18,19,20,21).
What are the key properties of 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine?
5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine has a molecular weight of 302.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine is sourced from PubChem (CID 170147375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).