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

C14H14ClF3N4O — CID 72842375

IUPAC4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1nc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1N1CCOCC1
InChIInChI=1S/C14H14ClF3N4O/c1-21-13(22-4-6-23-7-5-22)19-12(20-21)9-2-3-11(15)10(8-9)14(16,17)18/h2-3,8H,4-7H2,1H3
InChIKeySPQZTLYVPSINCU-UHFFFAOYSA-N
MW346.74 g/mol
LogP2.99
Rot. Bonds2

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

4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 72842375) has the molecular formula C14H14ClF3N4O and a molecular weight of 346.74 g/mol. Its IUPAC name is 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine
PubChem CID72842375
Molecular FormulaC14H14ClF3N4O
Molecular Weight346.74 g/mol
Exact Mass346.08
IUPAC Name4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1nc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1N1CCOCC1
InChIInChI=1S/C14H14ClF3N4O/c1-21-13(22-4-6-23-7-5-22)19-12(20-21)9-2-3-11(15)10(8-9)14(16,17)18/h2-3,8H,4-7H2,1H3
InChIKeySPQZTLYVPSINCU-UHFFFAOYSA-N
XLogP2.99
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine (CID 72842375) is 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine is Cn1nc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1N1CCOCC1.
What is the InChIKey of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is SPQZTLYVPSINCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O/c1-21-13(22-4-6-23-7-5-22)19-12(20-21)9-2-3-11(15)10(8-9)14(16,17)18/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine?
4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 346.74 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 72842375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).