N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C16H10ClF3N4O3 — CID 7692847

IUPACN-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClF3N4O3/c17-9-4-10(16(18,19)20)14-23-22-13(24(14)6-9)5-21-15(25)8-1-2-11-12(3-8)27-7-26-11/h1-4,6H,5,7H2,(H,21,25)
InChIKeySMBNLOMPPGWXSB-UHFFFAOYSA-N
MW398.73 g/mol
LogP3.06
Rot. Bonds3

About N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7692847) has the molecular formula C16H10ClF3N4O3 and a molecular weight of 398.73 g/mol. Its IUPAC name is N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID7692847
Molecular FormulaC16H10ClF3N4O3
Molecular Weight398.73 g/mol
Exact Mass398.04
IUPAC NameN-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClF3N4O3/c17-9-4-10(16(18,19)20)14-23-22-13(24(14)6-9)5-21-15(25)8-1-2-11-12(3-8)27-7-26-11/h1-4,6H,5,7H2,(H,21,25)
InChIKeySMBNLOMPPGWXSB-UHFFFAOYSA-N
XLogP3.06
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 7692847) is N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SMBNLOMPPGWXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O3/c17-9-4-10(16(18,19)20)14-23-22-13(24(14)6-9)5-21-15(25)8-1-2-11-12(3-8)27-7-26-11/h1-4,6H,5,7H2,(H,21,25).
What are the key properties of N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 398.73 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7692847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).