2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one

C17H22N4O — CID 137194449

IUPAC2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(CNC2C3CCC2Cc2ccccc2C3)[nH]c1=O
InChIInChI=1S/C17H22N4O/c1-21-17(22)19-15(20-21)10-18-16-13-6-7-14(16)9-12-5-3-2-4-11(12)8-13/h2-5,13-14,16,18H,6-10H2,1H3,(H,19,20,22)
InChIKeyYUEYNMLWLKDAPI-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.39
Rot. Bonds3

About 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one

2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 137194449) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one
PubChem CID137194449
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(CNC2C3CCC2Cc2ccccc2C3)[nH]c1=O
InChIInChI=1S/C17H22N4O/c1-21-17(22)19-15(20-21)10-18-16-13-6-7-14(16)9-12-5-3-2-4-11(12)8-13/h2-5,13-14,16,18H,6-10H2,1H3,(H,19,20,22)
InChIKeyYUEYNMLWLKDAPI-UHFFFAOYSA-N
XLogP1.39
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one (CID 137194449) is 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one is Cn1nc(CNC2C3CCC2Cc2ccccc2C3)[nH]c1=O.
What is the InChIKey of 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is YUEYNMLWLKDAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-21-17(22)19-15(20-21)10-18-16-13-6-7-14(16)9-12-5-3-2-4-11(12)8-13/h2-5,13-14,16,18H,6-10H2,1H3,(H,19,20,22).
What are the key properties of 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one?
2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 298.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylamino)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137194449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).