[3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone

C20H17F3N4O2 — CID 139001638

IUPAC[3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
SMILESO=C(c1cccc(-c2ncn[nH]2)c1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)16-6-4-13(5-7-16)17-11-27(8-9-29-17)19(28)15-3-1-2-14(10-15)18-24-12-25-26-18/h1-7,10,12,17H,8-9,11H2,(H,24,25,26)
InChIKeyHVDPFXLEPGQEFL-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.70
Rot. Bonds3

About [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone

[3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone (PubChem CID 139001638) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
PubChem CID139001638
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name[3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
SMILESO=C(c1cccc(-c2ncn[nH]2)c1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)16-6-4-13(5-7-16)17-11-27(8-9-29-17)19(28)15-3-1-2-14(10-15)18-24-12-25-26-18/h1-7,10,12,17H,8-9,11H2,(H,24,25,26)
InChIKeyHVDPFXLEPGQEFL-UHFFFAOYSA-N
XLogP3.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
The IUPAC name of [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone (CID 139001638) is [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone.
What is the SMILES notation for [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
The canonical SMILES for [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone is O=C(c1cccc(-c2ncn[nH]2)c1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
The InChIKey is HVDPFXLEPGQEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-20(22,23)16-6-4-13(5-7-16)17-11-27(8-9-29-17)19(28)15-3-1-2-14(10-15)18-24-12-25-26-18/h1-7,10,12,17H,8-9,11H2,(H,24,25,26).
What are the key properties of [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
[3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone has a molecular weight of 402.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-1,2,4-triazol-5-yl)phenyl]-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone is sourced from PubChem (CID 139001638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).