2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone

C14H22N4O — CID 82750167

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCCc1nc(C(=O)N2CCC3CCCCC32)n[nH]1
InChIInChI=1S/C14H22N4O/c1-2-5-12-15-13(17-16-12)14(19)18-9-8-10-6-3-4-7-11(10)18/h10-11H,2-9H2,1H3,(H,15,16,17)
InChIKeyWNHGZSZQJOVBSU-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.16
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 82750167) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID82750167
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCCc1nc(C(=O)N2CCC3CCCCC32)n[nH]1
InChIInChI=1S/C14H22N4O/c1-2-5-12-15-13(17-16-12)14(19)18-9-8-10-6-3-4-7-11(10)18/h10-11H,2-9H2,1H3,(H,15,16,17)
InChIKeyWNHGZSZQJOVBSU-UHFFFAOYSA-N
XLogP2.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone (CID 82750167) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone is CCCc1nc(C(=O)N2CCC3CCCCC32)n[nH]1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is WNHGZSZQJOVBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-2-5-12-15-13(17-16-12)14(19)18-9-8-10-6-3-4-7-11(10)18/h10-11H,2-9H2,1H3,(H,15,16,17).
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 82750167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).