(S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine

C13H15FN4O — CID 97287126

IUPAC(S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESN[C@@H](c1ccc(F)cc1)c1n[nH]c([C@@H]2CCCO2)n1
InChIInChI=1S/C13H15FN4O/c14-9-5-3-8(4-6-9)11(15)13-16-12(17-18-13)10-2-1-7-19-10/h3-6,10-11H,1-2,7,15H2,(H,16,17,18)/t10-,11-/m0/s1
InChIKeyAPYLDUCPNTXDOW-QWRGUYRKSA-N
MW262.29 g/mol
LogP1.84
Rot. Bonds3

About (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine

(S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 97287126) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name(S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID97287126
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name(S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESN[C@@H](c1ccc(F)cc1)c1n[nH]c([C@@H]2CCCO2)n1
InChIInChI=1S/C13H15FN4O/c14-9-5-3-8(4-6-9)11(15)13-16-12(17-18-13)10-2-1-7-19-10/h3-6,10-11H,1-2,7,15H2,(H,16,17,18)/t10-,11-/m0/s1
InChIKeyAPYLDUCPNTXDOW-QWRGUYRKSA-N
XLogP1.84
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine (CID 97287126) is (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine is N[C@@H](c1ccc(F)cc1)c1n[nH]c([C@@H]2CCCO2)n1.
What is the InChIKey of (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is APYLDUCPNTXDOW-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15FN4O/c14-9-5-3-8(4-6-9)11(15)13-16-12(17-18-13)10-2-1-7-19-10/h3-6,10-11H,1-2,7,15H2,(H,16,17,18)/t10-,11-/m0/s1.
What are the key properties of (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine?
(S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 262.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 97287126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).