2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C15H26N4O — CID 81115451

IUPAC2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCCn1ncnc1CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H26N4O/c1-2-8-19-14(16-12-17-19)11-18-9-7-15(20)6-4-3-5-13(15)10-18/h12-13,20H,2-11H2,1H3
InChIKeyVNKIPBQLKRBPPD-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.82
Rot. Bonds4

About 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115451) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115451
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCCn1ncnc1CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H26N4O/c1-2-8-19-14(16-12-17-19)11-18-9-7-15(20)6-4-3-5-13(15)10-18/h12-13,20H,2-11H2,1H3
InChIKeyVNKIPBQLKRBPPD-UHFFFAOYSA-N
XLogP1.82
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115451) is 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCCn1ncnc1CN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is VNKIPBQLKRBPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-2-8-19-14(16-12-17-19)11-18-9-7-15(20)6-4-3-5-13(15)10-18/h12-13,20H,2-11H2,1H3.
What are the key properties of 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 278.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).