[(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate

C14H16FN3O4S — CID 176907187

IUPAC[(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate
SMILESCOc1ccc(Cn2cc(/C=C(/F)COS(C)(=O)=O)nn2)cc1
InChIInChI=1S/C14H16FN3O4S/c1-21-14-5-3-11(4-6-14)8-18-9-13(16-17-18)7-12(15)10-22-23(2,19)20/h3-7,9H,8,10H2,1-2H3/b12-7+
InChIKeyOXGJARFNXIBQKG-KPKJPENVSA-N
MW341.36 g/mol
LogP1.62
Rot. Bonds7

About [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate

[(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate (PubChem CID 176907187) has the molecular formula C14H16FN3O4S and a molecular weight of 341.36 g/mol. Its IUPAC name is [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate
PubChem CID176907187
Molecular FormulaC14H16FN3O4S
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name[(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate
SMILESCOc1ccc(Cn2cc(/C=C(/F)COS(C)(=O)=O)nn2)cc1
InChIInChI=1S/C14H16FN3O4S/c1-21-14-5-3-11(4-6-14)8-18-9-13(16-17-18)7-12(15)10-22-23(2,19)20/h3-7,9H,8,10H2,1-2H3/b12-7+
InChIKeyOXGJARFNXIBQKG-KPKJPENVSA-N
XLogP1.62
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-ethenyl-1-[(4-methoxyphenyl)methyl]triazole
CID 69000286
4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]benzenesulfonamide
CID 71723308
1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 168934691
4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione
CID 67092289
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
CID 162666489
1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole
CID 141410970
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 42464619
2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile
CID 171338528
(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid
CID 139773562
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188

Frequently Asked Questions

What is the IUPAC name of [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate?
The IUPAC name of [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate (CID 176907187) is [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate.
What is the SMILES notation for [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate?
The canonical SMILES for [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate is COc1ccc(Cn2cc(/C=C(/F)COS(C)(=O)=O)nn2)cc1.
What is the InChIKey of [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate?
The InChIKey is OXGJARFNXIBQKG-KPKJPENVSA-N. The full InChI is InChI=1S/C14H16FN3O4S/c1-21-14-5-3-11(4-6-14)8-18-9-13(16-17-18)7-12(15)10-22-23(2,19)20/h3-7,9H,8,10H2,1-2H3/b12-7+.
What are the key properties of [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate?
[(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate has a molecular weight of 341.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate is sourced from PubChem (CID 176907187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).