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

C18H17F3N4O2S — CID 139510992

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(OC(F)F)cc3)s2)c1=O
InChIInChI=1S/C18H17F3N4O2S/c19-7-12(8-22)9-25-18(26)24(11-23-25)10-15-5-6-16(28-15)13-1-3-14(4-2-13)27-17(20)21/h1-7,11,17H,8-10,22H2/b12-7+
InChIKeyGVAIKZSIRIMXDW-KPKJPENVSA-N
MW410.42 g/mol
LogP3.24
Rot. Bonds8

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 139510992) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID139510992
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(OC(F)F)cc3)s2)c1=O
InChIInChI=1S/C18H17F3N4O2S/c19-7-12(8-22)9-25-18(26)24(11-23-25)10-15-5-6-16(28-15)13-1-3-14(4-2-13)27-17(20)21/h1-7,11,17H,8-10,22H2/b12-7+
InChIKeyGVAIKZSIRIMXDW-KPKJPENVSA-N
XLogP3.24
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.24
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-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 139510992) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(OC(F)F)cc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is GVAIKZSIRIMXDW-KPKJPENVSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-7-12(8-22)9-25-18(26)24(11-23-25)10-15-5-6-16(28-15)13-1-3-14(4-2-13)27-17(20)21/h1-7,11,17H,8-10,22H2/b12-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 410.42 g/mol, XLogP of 3.24, 8 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-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).