benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate

C16H17F3N4O2 — CID 121194260

IUPACbenzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
SMILESO=C(NCc1nnc2n1CC(C(F)(F)F)CC2)OCc1ccccc1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)12-6-7-13-21-22-14(23(13)9-12)8-20-15(24)25-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,20,24)
InChIKeyLKKRNHFZBLXZSC-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.83
Rot. Bonds4

About benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate

benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate (PubChem CID 121194260) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
PubChem CID121194260
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Namebenzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
SMILESO=C(NCc1nnc2n1CC(C(F)(F)F)CC2)OCc1ccccc1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)12-6-7-13-21-22-14(23(13)9-12)8-20-15(24)25-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,20,24)
InChIKeyLKKRNHFZBLXZSC-UHFFFAOYSA-N
XLogP2.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate (CID 121194260) is benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate is O=C(NCc1nnc2n1CC(C(F)(F)F)CC2)OCc1ccccc1.
What is the InChIKey of benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The InChIKey is LKKRNHFZBLXZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c17-16(18,19)12-6-7-13-21-22-14(23(13)9-12)8-20-15(24)25-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,20,24).
What are the key properties of benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate has a molecular weight of 354.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 121194260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).