N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide

C17H20ClN5O — CID 95320979

IUPACN-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide
SMILESO=C(N[C@H]1CCN2CCCC[C@H]12)c1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C17H20ClN5O/c18-12-5-1-2-6-15(12)23-11-14(20-21-23)17(24)19-13-8-10-22-9-4-3-7-16(13)22/h1-2,5-6,11,13,16H,3-4,7-10H2,(H,19,24)/t13-,16+/m0/s1
InChIKeyHYYHXUKMZGJLSL-XJKSGUPXSA-N
MW345.83 g/mol
LogP2.28
Rot. Bonds3

About N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide

N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide (PubChem CID 95320979) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide
PubChem CID95320979
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC NameN-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide
SMILESO=C(N[C@H]1CCN2CCCC[C@H]12)c1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C17H20ClN5O/c18-12-5-1-2-6-15(12)23-11-14(20-21-23)17(24)19-13-8-10-22-9-4-3-7-16(13)22/h1-2,5-6,11,13,16H,3-4,7-10H2,(H,19,24)/t13-,16+/m0/s1
InChIKeyHYYHXUKMZGJLSL-XJKSGUPXSA-N
XLogP2.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide (CID 95320979) is N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide is O=C(N[C@H]1CCN2CCCC[C@H]12)c1cn(-c2ccccc2Cl)nn1.
What is the InChIKey of N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide?
The InChIKey is HYYHXUKMZGJLSL-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-12-5-1-2-6-15(12)23-11-14(20-21-23)17(24)19-13-8-10-22-9-4-3-7-16(13)22/h1-2,5-6,11,13,16H,3-4,7-10H2,(H,19,24)/t13-,16+/m0/s1.
What are the key properties of N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide?
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 95320979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).