[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate

C18H25FN4O2 — CID 140676725

IUPAC[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate
SMILESCCN(C(=O)O[C@@H](C)Cn1cc(-c2ccc(F)cc2)nn1)C(C)(C)C
InChIInChI=1S/C18H25FN4O2/c1-6-23(18(3,4)5)17(24)25-13(2)11-22-12-16(20-21-22)14-7-9-15(19)10-8-14/h7-10,12-13H,6,11H2,1-5H3/t13-/m0/s1
InChIKeyZQQCIDIDZNNSBV-ZDUSSCGKSA-N
MW348.42 g/mol
LogP3.73
Rot. Bonds5

About [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate

[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate (PubChem CID 140676725) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate
PubChem CID140676725
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate
SMILESCCN(C(=O)O[C@@H](C)Cn1cc(-c2ccc(F)cc2)nn1)C(C)(C)C
InChIInChI=1S/C18H25FN4O2/c1-6-23(18(3,4)5)17(24)25-13(2)11-22-12-16(20-21-22)14-7-9-15(19)10-8-14/h7-10,12-13H,6,11H2,1-5H3/t13-/m0/s1
InChIKeyZQQCIDIDZNNSBV-ZDUSSCGKSA-N
XLogP3.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(4-phenyltriazol-1-yl)acetate
CID 1228917
(5R)-3-[3-Fluoro-4-(1H-1,2,3-triazol-4-yl)phenyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10245986
(5R)-3-[3-Fluoro-4-(1-methyl-1H-1,2,3-triazol-4-yl)phenyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10337483
(4-{2-Fluoro-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl}-1H-1,2,3-triazol-1-yl)acetonitrile
CID 10429088
methyl 2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetate
CID 53318640
(5S)-3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 155386774
(5R)-3-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 155386777
(5R)-3-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 155386811
(5S)-3-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 155386851
(5S)-3-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 155386856
(5R)-3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 155386860
1-butyryl-3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
CID 46995578

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate?
The IUPAC name of [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate (CID 140676725) is [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate.
What is the SMILES notation for [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate?
The canonical SMILES for [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate is CCN(C(=O)O[C@@H](C)Cn1cc(-c2ccc(F)cc2)nn1)C(C)(C)C.
What is the InChIKey of [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate?
The InChIKey is ZQQCIDIDZNNSBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-6-23(18(3,4)5)17(24)25-13(2)11-22-12-16(20-21-22)14-7-9-15(19)10-8-14/h7-10,12-13H,6,11H2,1-5H3/t13-/m0/s1.
What are the key properties of [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate?
[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate has a molecular weight of 348.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate is sourced from PubChem (CID 140676725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).