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

C16H14FN9OS — CID 139510893

IUPAC2-[(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
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3cccc(-c4nn[nH]n4)c3)s2)c1=O
InChIInChI=1S/C16H14FN9OS/c17-5-10(6-18)8-26-16(27)25(9-20-26)15-19-7-13(28-15)11-2-1-3-12(4-11)14-21-23-24-22-14/h1-5,7,9H,6,8,18H2,(H,21,22,23,24)/b10-5+
InChIKeyFFVCKBHKJKCOQX-BJMVGYQFSA-N
MW399.42 g/mol
LogP1.15
Rot. Bonds6

About 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

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 (PubChem CID 139510893) has the molecular formula C16H14FN9OS and a molecular weight of 399.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID139510893
Molecular FormulaC16H14FN9OS
Molecular Weight399.42 g/mol
Exact Mass399.10
IUPAC Name2-[(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
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3cccc(-c4nn[nH]n4)c3)s2)c1=O
InChIInChI=1S/C16H14FN9OS/c17-5-10(6-18)8-26-16(27)25(9-20-26)15-19-7-13(28-15)11-2-1-3-12(4-11)14-21-23-24-22-14/h1-5,7,9H,6,8,18H2,(H,21,22,23,24)/b10-5+
InChIKeyFFVCKBHKJKCOQX-BJMVGYQFSA-N
XLogP1.15
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

1-(4-fluorobenzyl)-4-(4-methyl-5-(2H-tetrazol-5-yl)thiazol-2-yl)-1H-1,2,4-triazol-5(4H)-one
CID 57919831
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
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-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510742
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-[(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
2-(5-phenyltetrazol-2-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 99172770
N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea
CID 46992038

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC/C(=C\F)Cn1ncn(-c2ncc(-c3cccc(-c4nn[nH]n4)c3)s2)c1=O.
What is the InChIKey of 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?
The InChIKey is FFVCKBHKJKCOQX-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H14FN9OS/c17-5-10(6-18)8-26-16(27)25(9-20-26)15-19-7-13(28-15)11-2-1-3-12(4-11)14-21-23-24-22-14/h1-5,7,9H,6,8,18H2,(H,21,22,23,24)/b10-5+.
What are the key properties of 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?
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 has a molecular weight of 399.42 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139510893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).