(1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol

C16H21FN4O2 — CID 129331030

IUPAC(1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol
SMILESCCn1cnnc1[C@@H]1CN(C[C@@H](O)c2ccccc2F)CCO1
InChIInChI=1S/C16H21FN4O2/c1-2-21-11-18-19-16(21)15-10-20(7-8-23-15)9-14(22)12-5-3-4-6-13(12)17/h3-6,11,14-15,22H,2,7-10H2,1H3/t14-,15+/m1/s1
InChIKeyBPNRVHQQIJBYIK-CABCVRRESA-N
MW320.37 g/mol
LogP1.54
Rot. Bonds5

About (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol

(1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol (PubChem CID 129331030) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol
PubChem CID129331030
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name(1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol
SMILESCCn1cnnc1[C@@H]1CN(C[C@@H](O)c2ccccc2F)CCO1
InChIInChI=1S/C16H21FN4O2/c1-2-21-11-18-19-16(21)15-10-20(7-8-23-15)9-14(22)12-5-3-4-6-13(12)17/h3-6,11,14-15,22H,2,7-10H2,1H3/t14-,15+/m1/s1
InChIKeyBPNRVHQQIJBYIK-CABCVRRESA-N
XLogP1.54
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol?
The IUPAC name of (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol (CID 129331030) is (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol?
The canonical SMILES for (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol is CCn1cnnc1[C@@H]1CN(C[C@@H](O)c2ccccc2F)CCO1.
What is the InChIKey of (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol?
The InChIKey is BPNRVHQQIJBYIK-CABCVRRESA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-2-21-11-18-19-16(21)15-10-20(7-8-23-15)9-14(22)12-5-3-4-6-13(12)17/h3-6,11,14-15,22H,2,7-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol?
(1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol has a molecular weight of 320.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2-fluorophenyl)ethanol is sourced from PubChem (CID 129331030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).