N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

C14H16F3N5O — CID 154761452

IUPACN-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCc1nc([C@H]2OCC[C@H]2CNc2ccnc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C14H16F3N5O/c1-8-20-13(22-21-8)12-9(3-5-23-12)7-19-10-2-4-18-11(6-10)14(15,16)17/h2,4,6,9,12H,3,5,7H2,1H3,(H,18,19)(H,20,21,22)/t9-,12-/m0/s1
InChIKeyYYHBFCVBDIOKGX-CABZTGNLSA-N
MW327.31 g/mol
LogP2.72
Rot. Bonds4

About N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 154761452) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID154761452
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC NameN-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCc1nc([C@H]2OCC[C@H]2CNc2ccnc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C14H16F3N5O/c1-8-20-13(22-21-8)12-9(3-5-23-12)7-19-10-2-4-18-11(6-10)14(15,16)17/h2,4,6,9,12H,3,5,7H2,1H3,(H,18,19)(H,20,21,22)/t9-,12-/m0/s1
InChIKeyYYHBFCVBDIOKGX-CABZTGNLSA-N
XLogP2.72
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (CID 154761452) is N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is Cc1nc([C@H]2OCC[C@H]2CNc2ccnc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is YYHBFCVBDIOKGX-CABZTGNLSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-8-20-13(22-21-8)12-9(3-5-23-12)7-19-10-2-4-18-11(6-10)14(15,16)17/h2,4,6,9,12H,3,5,7H2,1H3,(H,18,19)(H,20,21,22)/t9-,12-/m0/s1.
What are the key properties of N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 327.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 154761452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).