4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine

C14H14FN5OS — CID 10125707

IUPAC4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine
SMILESFc1cc(-n2cc(CN=C=S)nn2)ccc1N1CCOCC1
InChIInChI=1S/C14H14FN5OS/c15-13-7-12(20-9-11(17-18-20)8-16-10-22)1-2-14(13)19-3-5-21-6-4-19/h1-2,7,9H,3-6,8H2
InChIKeyBVZGISMMHYDWFP-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.85
Rot. Bonds4

About 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine

4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine (PubChem CID 10125707) has the molecular formula C14H14FN5OS and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine
PubChem CID10125707
Molecular FormulaC14H14FN5OS
Molecular Weight319.37 g/mol
Exact Mass319.09
IUPAC Name4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine
SMILESFc1cc(-n2cc(CN=C=S)nn2)ccc1N1CCOCC1
InChIInChI=1S/C14H14FN5OS/c15-13-7-12(20-9-11(17-18-20)8-16-10-22)1-2-14(13)19-3-5-21-6-4-19/h1-2,7,9H,3-6,8H2
InChIKeyBVZGISMMHYDWFP-UHFFFAOYSA-N
XLogP1.85
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine?
The IUPAC name of 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine (CID 10125707) is 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine.
What is the SMILES notation for 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine?
The canonical SMILES for 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine is Fc1cc(-n2cc(CN=C=S)nn2)ccc1N1CCOCC1.
What is the InChIKey of 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine?
The InChIKey is BVZGISMMHYDWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5OS/c15-13-7-12(20-9-11(17-18-20)8-16-10-22)1-2-14(13)19-3-5-21-6-4-19/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine?
4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine has a molecular weight of 319.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[4-(isothiocyanatomethyl)triazol-1-yl]phenyl]morpholine is sourced from PubChem (CID 10125707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).