1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea

C17H20F3N5O2 — CID 126778659

IUPAC1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
SMILESCc1ccc(CNC(=O)NC2CCc3ncnn3C2)c(OCC(F)(F)F)c1
InChIInChI=1S/C17H20F3N5O2/c1-11-2-3-12(14(6-11)27-9-17(18,19)20)7-21-16(26)24-13-4-5-15-22-10-23-25(15)8-13/h2-3,6,10,13H,4-5,7-9H2,1H3,(H2,21,24,26)
InChIKeyZYYXAMZKDHCELB-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.34
Rot. Bonds5

About 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea

1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea (PubChem CID 126778659) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
PubChem CID126778659
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
SMILESCc1ccc(CNC(=O)NC2CCc3ncnn3C2)c(OCC(F)(F)F)c1
InChIInChI=1S/C17H20F3N5O2/c1-11-2-3-12(14(6-11)27-9-17(18,19)20)7-21-16(26)24-13-4-5-15-22-10-23-25(15)8-13/h2-3,6,10,13H,4-5,7-9H2,1H3,(H2,21,24,26)
InChIKeyZYYXAMZKDHCELB-UHFFFAOYSA-N
XLogP2.34
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
The IUPAC name of 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea (CID 126778659) is 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea.
What is the SMILES notation for 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
The canonical SMILES for 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea is Cc1ccc(CNC(=O)NC2CCc3ncnn3C2)c(OCC(F)(F)F)c1.
What is the InChIKey of 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
The InChIKey is ZYYXAMZKDHCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-11-2-3-12(14(6-11)27-9-17(18,19)20)7-21-16(26)24-13-4-5-15-22-10-23-25(15)8-13/h2-3,6,10,13H,4-5,7-9H2,1H3,(H2,21,24,26).
What are the key properties of 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea has a molecular weight of 383.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea is sourced from PubChem (CID 126778659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).