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

C16H17FN4OS2 — CID 139511057

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCc1cscc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1
InChIInChI=1S/C16H17FN4OS2/c1-11-8-23-9-14(11)15-3-2-13(24-15)7-20-10-19-21(16(20)22)6-12(4-17)5-18/h2-4,8-10H,5-7,18H2,1H3/b12-4+
InChIKeyOBDVQMBWRJHXSF-UUILKARUSA-N
MW364.47 g/mol
LogP3.00
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 139511057) has the molecular formula C16H17FN4OS2 and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID139511057
Molecular FormulaC16H17FN4OS2
Molecular Weight364.47 g/mol
Exact Mass364.08
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCc1cscc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1
InChIInChI=1S/C16H17FN4OS2/c1-11-8-23-9-14(11)15-3-2-13(24-15)7-20-10-19-21(16(20)22)6-12(4-17)5-18/h2-4,8-10H,5-7,18H2,1H3/b12-4+
InChIKeyOBDVQMBWRJHXSF-UUILKARUSA-N
XLogP3.00
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.00
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-(4-methylthiophen-3-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-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 139511057) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-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-(4-methylthiophen-3-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-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is Cc1cscc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is OBDVQMBWRJHXSF-UUILKARUSA-N. The full InChI is InChI=1S/C16H17FN4OS2/c1-11-8-23-9-14(11)15-3-2-13(24-15)7-20-10-19-21(16(20)22)6-12(4-17)5-18/h2-4,8-10H,5-7,18H2,1H3/b12-4+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 364.47 g/mol, XLogP of 3.00, 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-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139511057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).