4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole

C14H12FIN4S — CID 164718963

IUPAC4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole
SMILESCCn1cc(Cc2csnc2-c2ccc(F)cc2I)nn1
InChIInChI=1S/C14H12FIN4S/c1-2-20-7-11(17-19-20)5-9-8-21-18-14(9)12-4-3-10(15)6-13(12)16/h3-4,6-8H,2,5H2,1H3
InChIKeyISJIBDDMSTVDMM-UHFFFAOYSA-N
MW414.25 g/mol
LogP3.76
Rot. Bonds4

About 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole

4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole (PubChem CID 164718963) has the molecular formula C14H12FIN4S and a molecular weight of 414.25 g/mol. Its IUPAC name is 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole.

Molecular Properties

Compound Name4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole
PubChem CID164718963
Molecular FormulaC14H12FIN4S
Molecular Weight414.25 g/mol
Exact Mass413.98
IUPAC Name4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole
SMILESCCn1cc(Cc2csnc2-c2ccc(F)cc2I)nn1
InChIInChI=1S/C14H12FIN4S/c1-2-20-7-11(17-19-20)5-9-8-21-18-14(9)12-4-3-10(15)6-13(12)16/h3-4,6-8H,2,5H2,1H3
InChIKeyISJIBDDMSTVDMM-UHFFFAOYSA-N
XLogP3.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[(1-ethyltriazol-4-yl)methyl]-1,2-thiazol-3-yl]-5-fluorophenyl]ethanol
CID 164718740
bis(1,4-diethyltriazole);ethane
CID 160569546
N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 105374772
4-[2-(2-ethoxy-5-fluorophenyl)propyl]-1-ethyltriazole
CID 112719733
N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193617
4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
CID 62400645
[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methanol
CID 62399428
4-(bromomethyl)-1-ethyltriazole
CID 62400485
1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole
CID 126551634
1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole
CID 112718225
5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164718976
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole?
The IUPAC name of 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole (CID 164718963) is 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole.
What is the SMILES notation for 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole?
The canonical SMILES for 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole is CCn1cc(Cc2csnc2-c2ccc(F)cc2I)nn1.
What is the InChIKey of 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole?
The InChIKey is ISJIBDDMSTVDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN4S/c1-2-20-7-11(17-19-20)5-9-8-21-18-14(9)12-4-3-10(15)6-13(12)16/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole?
4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole has a molecular weight of 414.25 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyltriazol-4-yl)methyl]-3-(4-fluoro-2-iodophenyl)-1,2-thiazole is sourced from PubChem (CID 164718963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).