1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea

C21H23N5O2 — CID 99793967

IUPAC1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc2nnc(C3CCC3)n2c1)[C@@H]1COc2ccccc21
InChIInChI=1S/C21H23N5O2/c1-13(17-12-28-18-8-3-2-7-16(17)18)22-21(27)23-15-9-10-19-24-25-20(26(19)11-15)14-5-4-6-14/h2-3,7-11,13-14,17H,4-6,12H2,1H3,(H2,22,23,27)/t13-,17-/m0/s1
InChIKeyBTMFMFONNCNHCG-GUYCJALGSA-N
MW377.45 g/mol
LogP3.68
Rot. Bonds4

About 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea

1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea (PubChem CID 99793967) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea
PubChem CID99793967
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc2nnc(C3CCC3)n2c1)[C@@H]1COc2ccccc21
InChIInChI=1S/C21H23N5O2/c1-13(17-12-28-18-8-3-2-7-16(17)18)22-21(27)23-15-9-10-19-24-25-20(26(19)11-15)14-5-4-6-14/h2-3,7-11,13-14,17H,4-6,12H2,1H3,(H2,22,23,27)/t13-,17-/m0/s1
InChIKeyBTMFMFONNCNHCG-GUYCJALGSA-N
XLogP3.68
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea?
The IUPAC name of 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea (CID 99793967) is 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea.
What is the SMILES notation for 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea?
The canonical SMILES for 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea is C[C@H](NC(=O)Nc1ccc2nnc(C3CCC3)n2c1)[C@@H]1COc2ccccc21.
What is the InChIKey of 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea?
The InChIKey is BTMFMFONNCNHCG-GUYCJALGSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-13(17-12-28-18-8-3-2-7-16(17)18)22-21(27)23-15-9-10-19-24-25-20(26(19)11-15)14-5-4-6-14/h2-3,7-11,13-14,17H,4-6,12H2,1H3,(H2,22,23,27)/t13-,17-/m0/s1.
What are the key properties of 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea?
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea has a molecular weight of 377.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea is sourced from PubChem (CID 99793967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).