2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one

C17H15FN8OS — CID 139510597

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3cccc(-c4ncn[nH]4)c3)s2)c1=O
InChIInChI=1S/C17H15FN8OS/c18-5-11(6-19)8-26-17(27)25(10-23-26)16-20-7-14(28-16)12-2-1-3-13(4-12)15-21-9-22-24-15/h1-5,7,9-10H,6,8,19H2,(H,21,22,24)/b11-5+
InChIKeyGJWQBGXNCXMPRA-VZUCSPMQSA-N
MW398.43 g/mol
LogP1.75
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (PubChem CID 139510597) has the molecular formula C17H15FN8OS and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
PubChem CID139510597
Molecular FormulaC17H15FN8OS
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3cccc(-c4ncn[nH]4)c3)s2)c1=O
InChIInChI=1S/C17H15FN8OS/c18-5-11(6-19)8-26-17(27)25(10-23-26)16-20-7-14(28-16)12-2-1-3-13(4-12)15-21-9-22-24-15/h1-5,7,9-10H,6,8,19H2,(H,21,22,24)/b11-5+
InChIKeyGJWQBGXNCXMPRA-VZUCSPMQSA-N
XLogP1.75
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3-thiazol-2-amine
CID 674318
2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 44192375
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510674
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510893
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139575181
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195850
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195894
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-{5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}acetamide
CID 16649571
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 75371858
1-[5-[(3-Fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 78874833
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea
CID 100739913
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-2-amine
CID 133509076

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (CID 139510597) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(-c2ncc(-c3cccc(-c4ncn[nH]4)c3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The InChIKey is GJWQBGXNCXMPRA-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H15FN8OS/c18-5-11(6-19)8-26-17(27)25(10-23-26)16-20-7-14(28-16)12-2-1-3-13(4-12)15-21-9-22-24-15/h1-5,7,9-10H,6,8,19H2,(H,21,22,24)/b11-5+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one has a molecular weight of 398.43 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).