3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one

C21H19ClFN5O2 — CID 175774791

IUPAC3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cccc(F)c2Oc2cccc3c2C2(CCCCC2)N=CN3Cl)[nH]1
InChIInChI=1S/C21H19ClFN5O2/c22-28-12-24-21(10-2-1-3-11-21)17-15(28)8-5-9-16(17)30-18-13(6-4-7-14(18)23)19-25-20(29)27-26-19/h4-9,12H,1-3,10-11H2,(H2,25,26,27,29)
InChIKeyPHAYPSVEFSOLOZ-UHFFFAOYSA-N
MW427.87 g/mol
LogP4.86
Rot. Bonds3

About 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175774791) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175774791
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cccc(F)c2Oc2cccc3c2C2(CCCCC2)N=CN3Cl)[nH]1
InChIInChI=1S/C21H19ClFN5O2/c22-28-12-24-21(10-2-1-3-11-21)17-15(28)8-5-9-16(17)30-18-13(6-4-7-14(18)23)19-25-20(29)27-26-19/h4-9,12H,1-3,10-11H2,(H2,25,26,27,29)
InChIKeyPHAYPSVEFSOLOZ-UHFFFAOYSA-N
XLogP4.86
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175774791) is 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(-c2cccc(F)c2Oc2cccc3c2C2(CCCCC2)N=CN3Cl)[nH]1.
What is the InChIKey of 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PHAYPSVEFSOLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c22-28-12-24-21(10-2-1-3-11-21)17-15(28)8-5-9-16(17)30-18-13(6-4-7-14(18)23)19-25-20(29)27-26-19/h4-9,12H,1-3,10-11H2,(H2,25,26,27,29).
What are the key properties of 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 427.87 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175774791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).