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

C16H20FN5OS — CID 139510651

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(C3=CCNCC3)s2)c1=O
InChIInChI=1S/C16H20FN5OS/c17-7-12(8-18)9-22-16(23)21(11-20-22)10-14-1-2-15(24-14)13-3-5-19-6-4-13/h1-3,7,11,19H,4-6,8-10,18H2/b12-7+
InChIKeyNIWPXTJFXXWNMQ-KPKJPENVSA-N
MW349.44 g/mol
LogP1.34
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 139510651) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID139510651
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(C3=CCNCC3)s2)c1=O
InChIInChI=1S/C16H20FN5OS/c17-7-12(8-18)9-22-16(23)21(11-20-22)10-14-1-2-15(24-14)13-3-5-19-6-4-13/h1-3,7,11,19H,4-6,8-10,18H2/b12-7+
InChIKeyNIWPXTJFXXWNMQ-KPKJPENVSA-N
XLogP1.34
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one
CID 139510883
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 139511057
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-cyclopropylpyridin-2-one
CID 139513140
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one
CID 139513797
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one
CID 146195731
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195734
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195735
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195747
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195748
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one
CID 146195768
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195804
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one
CID 146195811

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 139510651) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-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-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(C3=CCNCC3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is NIWPXTJFXXWNMQ-KPKJPENVSA-N. The full InChI is InChI=1S/C16H20FN5OS/c17-7-12(8-18)9-22-16(23)21(11-20-22)10-14-1-2-15(24-14)13-3-5-19-6-4-13/h1-3,7,11,19H,4-6,8-10,18H2/b12-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 349.44 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 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-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).