benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate

C16H13FN4O2 — CID 10615002

IUPACbenzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-n2ccnn2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C16H13FN4O2/c17-14-10-13(6-7-15(14)21-9-8-18-20-21)19-16(22)23-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,22)
InChIKeyKTAGRURQLUKSRH-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.16
Rot. Bonds4

About benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate

benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate (PubChem CID 10615002) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate
PubChem CID10615002
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Namebenzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-n2ccnn2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C16H13FN4O2/c17-14-10-13(6-7-15(14)21-9-8-18-20-21)19-16(22)23-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,22)
InChIKeyKTAGRURQLUKSRH-UHFFFAOYSA-N
XLogP3.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 17752435
(1-benzyltriazol-4-yl)methyl N-(4-fluorophenyl)carbamate
CID 60157366
[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl N-(4-fluorophenyl)carbamate
CID 60157369
[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl N-(4-fluorophenyl)carbamate
CID 60157370
[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl N-(4-fluorophenyl)carbamate
CID 60157371
[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]methyl N-(4-fluorophenyl)carbamate
CID 60157380
[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl N-(4-fluorophenyl)carbamate
CID 60157381
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl N-(4-fluorophenyl)carbamate
CID 60157382
[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]methyl N-(4-fluorophenyl)carbamate
CID 60157383
[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]methyl N-(4-fluorophenyl)carbamate
CID 60157384
[1-(4-fluorophenyl)triazol-4-yl]methyl N-(2-phenylethyl)carbamate
CID 60157401
[1-(3,4-difluorophenyl)triazol-4-yl]methyl N-(2-phenylethyl)carbamate
CID 60157402

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate (CID 10615002) is benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate is O=C(Nc1ccc(-n2ccnn2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate?
The InChIKey is KTAGRURQLUKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-14-10-13(6-7-15(14)21-9-8-18-20-21)19-16(22)23-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,22).
What are the key properties of benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate?
benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate has a molecular weight of 312.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate is sourced from PubChem (CID 10615002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).