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

C14H16F3N5O — CID 136516050

IUPAC1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide
SMILESN#CC1(C(=O)NCc2nnc3n2CC(C(F)(F)F)CC3)CCC1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)9-2-3-10-20-21-11(22(10)7-9)6-19-12(23)13(8-18)4-1-5-13/h9H,1-7H2,(H,19,23)
InChIKeyIKQQRLYEOFROTO-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.71
Rot. Bonds3

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

1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide (PubChem CID 136516050) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide
PubChem CID136516050
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide
SMILESN#CC1(C(=O)NCc2nnc3n2CC(C(F)(F)F)CC3)CCC1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)9-2-3-10-20-21-11(22(10)7-9)6-19-12(23)13(8-18)4-1-5-13/h9H,1-7H2,(H,19,23)
InChIKeyIKQQRLYEOFROTO-UHFFFAOYSA-N
XLogP1.71
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide (CID 136516050) is 1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide is N#CC1(C(=O)NCc2nnc3n2CC(C(F)(F)F)CC3)CCC1.
What is the InChIKey of 1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide?
The InChIKey is IKQQRLYEOFROTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c15-14(16,17)9-2-3-10-20-21-11(22(10)7-9)6-19-12(23)13(8-18)4-1-5-13/h9H,1-7H2,(H,19,23).
What are the key properties of 1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide?
1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 136516050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).