2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one

C17H29FN4O — CID 139575375

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCCCCCC2)c1=O
InChIInChI=1S/C17H29FN4O/c18-11-15(12-19)13-22-17(23)21(14-20-22)16-9-7-5-3-1-2-4-6-8-10-16/h11,14,16H,1-10,12-13,19H2/b15-11+
InChIKeyUDBYFEZECNODSN-RVDMUPIBSA-N
MW324.44 g/mol
LogP3.31
Rot. Bonds4

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one (PubChem CID 139575375) has the molecular formula C17H29FN4O and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one
PubChem CID139575375
Molecular FormulaC17H29FN4O
Molecular Weight324.44 g/mol
Exact Mass324.23
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCCCCCC2)c1=O
InChIInChI=1S/C17H29FN4O/c18-11-15(12-19)13-22-17(23)21(14-20-22)16-9-7-5-3-1-2-4-6-8-10-16/h11,14,16H,1-10,12-13,19H2/b15-11+
InChIKeyUDBYFEZECNODSN-RVDMUPIBSA-N
XLogP3.31
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one (CID 139575375) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(C2CCCCCCCCCC2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one?
The InChIKey is UDBYFEZECNODSN-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H29FN4O/c18-11-15(12-19)13-22-17(23)21(14-20-22)16-9-7-5-3-1-2-4-6-8-10-16/h11,14,16H,1-10,12-13,19H2/b15-11+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one has a molecular weight of 324.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139575375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).