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

C11H16F3N5O — CID 75521162

IUPAC1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCc1nnc2n1CCCC2)NCC(F)(F)F
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)7-16-10(20)15-5-4-9-18-17-8-3-1-2-6-19(8)9/h1-7H2,(H2,15,16,20)
InChIKeyUCSGKUOUHOVSPH-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.02
Rot. Bonds4

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

1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 75521162) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID75521162
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCc1nnc2n1CCCC2)NCC(F)(F)F
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)7-16-10(20)15-5-4-9-18-17-8-3-1-2-6-19(8)9/h1-7H2,(H2,15,16,20)
InChIKeyUCSGKUOUHOVSPH-UHFFFAOYSA-N
XLogP1.02
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 75521162) is 1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCCc1nnc2n1CCCC2)NCC(F)(F)F.
What is the InChIKey of 1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UCSGKUOUHOVSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c12-11(13,14)7-16-10(20)15-5-4-9-18-17-8-3-1-2-6-19(8)9/h1-7H2,(H2,15,16,20).
What are the key properties of 1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 291.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 75521162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).