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

C22H21N5O3 — CID 78891580

IUPAC1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESO=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)NC1CCCc2occc21
InChIInChI=1S/C22H21N5O3/c28-21(24-18-7-4-8-19-17(18)10-12-30-19)23-16-6-3-5-15(13-16)14-27-22(29)26-11-2-1-9-20(26)25-27/h1-3,5-6,9-13,18H,4,7-8,14H2,(H2,23,24,28)
InChIKeyOTMSUXHRPJIMOW-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.34
Rot. Bonds4

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

1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 78891580) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID78891580
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESO=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)NC1CCCc2occc21
InChIInChI=1S/C22H21N5O3/c28-21(24-18-7-4-8-19-17(18)10-12-30-19)23-16-6-3-5-15(13-16)14-27-22(29)26-11-2-1-9-20(26)25-27/h1-3,5-6,9-13,18H,4,7-8,14H2,(H2,23,24,28)
InChIKeyOTMSUXHRPJIMOW-UHFFFAOYSA-N
XLogP3.34
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(6-propan-2-yl-2,3-dihydro-1H-inden-1-yl)urea
CID 166227919
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
1-(3-chlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891837
1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea
CID 154840697
3-(1,3-benzoxazol-2-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]piperidine-1-carboxamide
CID 166208156
2-(3,4-dichlorophenyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide
CID 154832645
(2R,3S)-2-methyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]morpholine-3-carboxamide
CID 120924189
N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 55703024
N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-5-azaspiro[2.5]octane-2-carboxamide
CID 167833531
2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide
CID 112829780
1-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891853
(E)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-phenylbut-2-enamide
CID 98864202

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 78891580) is 1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)NC1CCCc2occc21.
What is the InChIKey of 1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is OTMSUXHRPJIMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-21(24-18-7-4-8-19-17(18)10-12-30-19)23-16-6-3-5-15(13-16)14-27-22(29)26-11-2-1-9-20(26)25-27/h1-3,5-6,9-13,18H,4,7-8,14H2,(H2,23,24,28).
What are the key properties of 1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 403.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 78891580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).