N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine

C18H16F2N4O — CID 134589500

IUPACN-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine
SMILESFc1cc(Nc2ncn(-c3ccccc3)n2)cc(F)c1C1CCOC1
InChIInChI=1S/C18H16F2N4O/c19-15-8-13(9-16(20)17(15)12-6-7-25-10-12)22-18-21-11-24(23-18)14-4-2-1-3-5-14/h1-5,8-9,11-12H,6-7,10H2,(H,22,23)
InChIKeyITWGDEURGWXAJU-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.79
Rot. Bonds4

About N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine

N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine (PubChem CID 134589500) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine
PubChem CID134589500
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC NameN-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine
SMILESFc1cc(Nc2ncn(-c3ccccc3)n2)cc(F)c1C1CCOC1
InChIInChI=1S/C18H16F2N4O/c19-15-8-13(9-16(20)17(15)12-6-7-25-10-12)22-18-21-11-24(23-18)14-4-2-1-3-5-14/h1-5,8-9,11-12H,6-7,10H2,(H,22,23)
InChIKeyITWGDEURGWXAJU-UHFFFAOYSA-N
XLogP3.79
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine (CID 134589500) is N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine is Fc1cc(Nc2ncn(-c3ccccc3)n2)cc(F)c1C1CCOC1.
What is the InChIKey of N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine?
The InChIKey is ITWGDEURGWXAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O/c19-15-8-13(9-16(20)17(15)12-6-7-25-10-12)22-18-21-11-24(23-18)14-4-2-1-3-5-14/h1-5,8-9,11-12H,6-7,10H2,(H,22,23).
What are the key properties of N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine?
N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine has a molecular weight of 342.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).