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

C17H18FN5OS — CID 139511091

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(N)cc3)s2)c1=O
InChIInChI=1S/C17H18FN5OS/c18-7-12(8-19)9-23-17(24)22(11-21-23)10-15-5-6-16(25-15)13-1-3-14(20)4-2-13/h1-7,11H,8-10,19-20H2/b12-7+
InChIKeySBWRCIPHDFOMET-KPKJPENVSA-N
MW359.43 g/mol
LogP2.22
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 139511091) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID139511091
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(N)cc3)s2)c1=O
InChIInChI=1S/C17H18FN5OS/c18-7-12(8-19)9-23-17(24)22(11-21-23)10-15-5-6-16(25-15)13-1-3-14(20)4-2-13/h1-7,11H,8-10,19-20H2/b12-7+
InChIKeySBWRCIPHDFOMET-KPKJPENVSA-N
XLogP2.22
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)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-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 139511091) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)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-aminophenyl)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-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(N)cc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is SBWRCIPHDFOMET-KPKJPENVSA-N. The full InChI is InChI=1S/C17H18FN5OS/c18-7-12(8-19)9-23-17(24)22(11-21-23)10-15-5-6-16(25-15)13-1-3-14(20)4-2-13/h1-7,11H,8-10,19-20H2/b12-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 359.43 g/mol, XLogP of 2.22, 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-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139511091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).