2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C17H22FN5OS — CID 146196021

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCN1CC=C(c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)CC1
InChIInChI=1S/C17H22FN5OS/c1-21-6-4-14(5-7-21)16-3-2-15(25-16)11-22-12-20-23(17(22)24)10-13(8-18)9-19/h2-4,8,12H,5-7,9-11,19H2,1H3/b13-8+
InChIKeyWYCHGHRJOWVUOP-MDWZMJQESA-N
MW363.46 g/mol
LogP1.69
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146196021) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146196021
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCN1CC=C(c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)CC1
InChIInChI=1S/C17H22FN5OS/c1-21-6-4-14(5-7-21)16-3-2-15(25-16)11-22-12-20-23(17(22)24)10-13(8-18)9-19/h2-4,8,12H,5-7,9-11,19H2,1H3/b13-8+
InChIKeyWYCHGHRJOWVUOP-MDWZMJQESA-N
XLogP1.69
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146196021) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is CN1CC=C(c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)CC1.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is WYCHGHRJOWVUOP-MDWZMJQESA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-21-6-4-14(5-7-21)16-3-2-15(25-16)11-22-12-20-23(17(22)24)10-13(8-18)9-19/h2-4,8,12H,5-7,9-11,19H2,1H3/b13-8+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 363.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146196021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).