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

C16H20FN5O — CID 51083949

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCCc1cccc(F)c1)NCc1nnc2n1CCCC2
InChIInChI=1S/C16H20FN5O/c17-13-5-3-4-12(10-13)7-8-18-16(23)19-11-15-21-20-14-6-1-2-9-22(14)15/h3-5,10H,1-2,6-9,11H2,(H2,18,19,23)
InChIKeyZGCHEIXESNPMFN-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.80
Rot. Bonds5

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

1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (PubChem CID 51083949) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
PubChem CID51083949
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCCc1cccc(F)c1)NCc1nnc2n1CCCC2
InChIInChI=1S/C16H20FN5O/c17-13-5-3-4-12(10-13)7-8-18-16(23)19-11-15-21-20-14-6-1-2-9-22(14)15/h3-5,10H,1-2,6-9,11H2,(H2,18,19,23)
InChIKeyZGCHEIXESNPMFN-UHFFFAOYSA-N
XLogP1.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (CID 51083949) is 1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is O=C(NCCc1cccc(F)c1)NCc1nnc2n1CCCC2.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The InChIKey is ZGCHEIXESNPMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c17-13-5-3-4-12(10-13)7-8-18-16(23)19-11-15-21-20-14-6-1-2-9-22(14)15/h3-5,10H,1-2,6-9,11H2,(H2,18,19,23).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea has a molecular weight of 317.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is sourced from PubChem (CID 51083949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).