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

C18H23N5O2 — CID 91916966

IUPAC1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESO=C(NCC1CCCO1)Nc1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C18H23N5O2/c24-18(19-12-15-7-4-10-25-15)20-14-6-3-5-13(11-14)17-22-21-16-8-1-2-9-23(16)17/h3,5-6,11,15H,1-2,4,7-10,12H2,(H2,19,20,24)
InChIKeyOGIJLWYAAVWRBY-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.58
Rot. Bonds4

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

1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea (PubChem CID 91916966) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
PubChem CID91916966
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESO=C(NCC1CCCO1)Nc1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C18H23N5O2/c24-18(19-12-15-7-4-10-25-15)20-14-6-3-5-13(11-14)17-22-21-16-8-1-2-9-23(16)17/h3,5-6,11,15H,1-2,4,7-10,12H2,(H2,19,20,24)
InChIKeyOGIJLWYAAVWRBY-UHFFFAOYSA-N
XLogP2.58
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea (CID 91916966) is 1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is O=C(NCC1CCCO1)Nc1cccc(-c2nnc3n2CCCC3)c1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The InChIKey is OGIJLWYAAVWRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-18(19-12-15-7-4-10-25-15)20-14-6-3-5-13(11-14)17-22-21-16-8-1-2-9-23(16)17/h3,5-6,11,15H,1-2,4,7-10,12H2,(H2,19,20,24).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea has a molecular weight of 341.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 91916966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).