4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine

C13H14F2N4S — CID 20810166

IUPAC4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine
SMILESCc1cn(-c2cc(F)c(N3CCSCC3)c(F)c2)nn1
InChIInChI=1S/C13H14F2N4S/c1-9-8-19(17-16-9)10-6-11(14)13(12(15)7-10)18-2-4-20-5-3-18/h6-8H,2-5H2,1H3
InChIKeyRHCACEMBWYQWRW-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.41
Rot. Bonds2

About 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine

4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine (PubChem CID 20810166) has the molecular formula C13H14F2N4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine
PubChem CID20810166
Molecular FormulaC13H14F2N4S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine
SMILESCc1cn(-c2cc(F)c(N3CCSCC3)c(F)c2)nn1
InChIInChI=1S/C13H14F2N4S/c1-9-8-19(17-16-9)10-6-11(14)13(12(15)7-10)18-2-4-20-5-3-18/h6-8H,2-5H2,1H3
InChIKeyRHCACEMBWYQWRW-UHFFFAOYSA-N
XLogP2.41
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butyl-2,6-difluorophenyl)thiomorpholine
CID 146324170
[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methanol
CID 10236452
N-[[1-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
CID 10215714
N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
CID 20810185
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 20810186
4-(2,6-dimethyl-4-pyridinyl)thiomorpholine
CID 143551760
N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 63051774
N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
CID 87868299
N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide
CID 143096388
O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 143096375
O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine?
The IUPAC name of 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine (CID 20810166) is 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine.
What is the SMILES notation for 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine?
The canonical SMILES for 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine is Cc1cn(-c2cc(F)c(N3CCSCC3)c(F)c2)nn1.
What is the InChIKey of 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine?
The InChIKey is RHCACEMBWYQWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4S/c1-9-8-19(17-16-9)10-6-11(14)13(12(15)7-10)18-2-4-20-5-3-18/h6-8H,2-5H2,1H3.
What are the key properties of 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine?
4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine has a molecular weight of 296.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine is sourced from PubChem (CID 20810166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).