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

C18H17FN4O — CID 134589370

IUPACN-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine
SMILESFc1cc(Nc2ncn(-c3ccccc3)n2)ccc1C1CCOC1
InChIInChI=1S/C18H17FN4O/c19-17-10-14(6-7-16(17)13-8-9-24-11-13)21-18-20-12-23(22-18)15-4-2-1-3-5-15/h1-7,10,12-13H,8-9,11H2,(H,21,22)
InChIKeyQMDQHFKVGMJTDI-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.65
Rot. Bonds4

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

N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine (PubChem CID 134589370) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine
PubChem CID134589370
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC NameN-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine
SMILESFc1cc(Nc2ncn(-c3ccccc3)n2)ccc1C1CCOC1
InChIInChI=1S/C18H17FN4O/c19-17-10-14(6-7-16(17)13-8-9-24-11-13)21-18-20-12-23(22-18)15-4-2-1-3-5-15/h1-7,10,12-13H,8-9,11H2,(H,21,22)
InChIKeyQMDQHFKVGMJTDI-UHFFFAOYSA-N
XLogP3.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine (CID 134589370) is N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine is Fc1cc(Nc2ncn(-c3ccccc3)n2)ccc1C1CCOC1.
What is the InChIKey of N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine?
The InChIKey is QMDQHFKVGMJTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-17-10-14(6-7-16(17)13-8-9-24-11-13)21-18-20-12-23(22-18)15-4-2-1-3-5-15/h1-7,10,12-13H,8-9,11H2,(H,21,22).
What are the key properties of N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine?
N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine has a molecular weight of 324.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).