4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine

C22H22ClFN4O — CID 59216265

IUPAC4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine
SMILESCn1c(-c2ccc(N3CCOCC3)cc2Cl)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O/c1-27-20(18-7-6-17(14-19(18)23)28-10-12-29-13-11-28)25-26-21(27)22(8-9-22)15-2-4-16(24)5-3-15/h2-7,14H,8-13H2,1H3
InChIKeyBOGSFQGEPZMXDK-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.19
Rot. Bonds4

About 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine

4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine (PubChem CID 59216265) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine
PubChem CID59216265
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine
SMILESCn1c(-c2ccc(N3CCOCC3)cc2Cl)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O/c1-27-20(18-7-6-17(14-19(18)23)28-10-12-29-13-11-28)25-26-21(27)22(8-9-22)15-2-4-16(24)5-3-15/h2-7,14H,8-13H2,1H3
InChIKeyBOGSFQGEPZMXDK-UHFFFAOYSA-N
XLogP4.19
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine?
The IUPAC name of 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine (CID 59216265) is 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine.
What is the SMILES notation for 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine?
The canonical SMILES for 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine is Cn1c(-c2ccc(N3CCOCC3)cc2Cl)nnc1C1(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine?
The InChIKey is BOGSFQGEPZMXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-27-20(18-7-6-17(14-19(18)23)28-10-12-29-13-11-28)25-26-21(27)22(8-9-22)15-2-4-16(24)5-3-15/h2-7,14H,8-13H2,1H3.
What are the key properties of 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine?
4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine has a molecular weight of 412.90 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine is sourced from PubChem (CID 59216265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).