2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C22H24FN5O3S — CID 146195871

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)s2)c1=O
InChIInChI=1S/C22H24FN5O3S/c23-11-16(12-24)13-28-22(30)27(15-25-28)14-19-5-6-20(32-19)17-1-3-18(4-2-17)21(29)26-7-9-31-10-8-26/h1-6,11,15H,7-10,12-14,24H2/b16-11-
InChIKeyCLXLHINCERLNDM-WJDWOHSUSA-N
MW457.53 g/mol
LogP2.11
Rot. Bonds7

About 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195871) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195871
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)s2)c1=O
InChIInChI=1S/C22H24FN5O3S/c23-11-16(12-24)13-28-22(30)27(15-25-28)14-19-5-6-20(32-19)17-1-3-18(4-2-17)21(29)26-7-9-31-10-8-26/h1-6,11,15H,7-10,12-14,24H2/b16-11-
InChIKeyCLXLHINCERLNDM-WJDWOHSUSA-N
XLogP2.11
TPSA95.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195871) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)s2)c1=O.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is CLXLHINCERLNDM-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c23-11-16(12-24)13-28-22(30)27(15-25-28)14-19-5-6-20(32-19)17-1-3-18(4-2-17)21(29)26-7-9-31-10-8-26/h1-6,11,15H,7-10,12-14,24H2/b16-11-.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 457.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).