1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

C18H25N5O2 — CID 100894390

IUPAC1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESO=C(NCCCc1nnc2ccccn12)N[C@@H]1CCC[C@@H]2OCC[C@H]21
InChIInChI=1S/C18H25N5O2/c24-18(20-14-5-3-6-15-13(14)9-12-25-15)19-10-4-8-17-22-21-16-7-1-2-11-23(16)17/h1-2,7,11,13-15H,3-6,8-10,12H2,(H2,19,20,24)/t13-,14+,15-/m0/s1
InChIKeyMYJFEQGGEDFYGM-ZNMIVQPWSA-N
MW343.43 g/mol
LogP1.92
Rot. Bonds5

About 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (PubChem CID 100894390) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
PubChem CID100894390
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESO=C(NCCCc1nnc2ccccn12)N[C@@H]1CCC[C@@H]2OCC[C@H]21
InChIInChI=1S/C18H25N5O2/c24-18(20-14-5-3-6-15-13(14)9-12-25-15)19-10-4-8-17-22-21-16-7-1-2-11-23(16)17/h1-2,7,11,13-15H,3-6,8-10,12H2,(H2,19,20,24)/t13-,14+,15-/m0/s1
InChIKeyMYJFEQGGEDFYGM-ZNMIVQPWSA-N
XLogP1.92
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R)-2-phenyloxolan-3-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95971556
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CID 124559872
1-(cyclobutylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 47221589
1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 97094926
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 154800221
1-(2-hydroxy-1-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 111795490
2-(4-ethylpiperazin-1-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 131926706
4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridine-3-carboxamide
CID 172672246
6-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperazine-2-carboxamide
CID 56871360
3-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 119069048
1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 95310450
2-pyrrolidin-3-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 56905504

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The IUPAC name of 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (CID 100894390) is 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.
What is the SMILES notation for 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The canonical SMILES for 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is O=C(NCCCc1nnc2ccccn12)N[C@@H]1CCC[C@@H]2OCC[C@H]21.
What is the InChIKey of 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The InChIKey is MYJFEQGGEDFYGM-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H25N5O2/c24-18(20-14-5-3-6-15-13(14)9-12-25-15)19-10-4-8-17-22-21-16-7-1-2-11-23(16)17/h1-2,7,11,13-15H,3-6,8-10,12H2,(H2,19,20,24)/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea has a molecular weight of 343.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 100894390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).